Molecule SMILES: [NH3+]C1CC2(CC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.73488, 1.11521, 0.96083
Dipole moment mu (Debye): 17.9747
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.1564
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1161
Electronic spatial extent r2 (Bohr^2): 1224.7469
Zero-point vibrational energy (Hartree): 0.147616
Internal energy at 0 K (Hartree): -439.005515
Internal energy at 298.15 K (Hartree): -438.996701
Enthalpy at 298.15 K (Hartree): -438.995757
Free energy at 298.15 K (Hartree): -439.039483
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1700.1772771631
Atomization energy at 298.15 K (kcal/mol): -1710.6441272831
Atomization enthalpy at 298.15 K (kcal/mol): -1720.7200392961
Atomization free energy at 298.15 K (kcal/mol): -1578.3589549931