Molecule SMILES: [NH3+]C12CC(C1)C2C([O-])=O
Rotational constants A, B, C (GHz): 2.72519, 1.52789, 1.17593
Dipole moment mu (Debye): 5.9537
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1066.7721
Zero-point vibrational energy (Hartree): 0.149204
Internal energy at 0 K (Hartree): -439.069282
Internal energy at 298.15 K (Hartree): -439.061469
Enthalpy at 298.15 K (Hartree): -439.060525
Free energy at 298.15 K (Hartree): -439.101713
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1740.1916435661
Atomization energy at 298.15 K (kcal/mol): -1751.2866301951
Atomization enthalpy at 298.15 K (kcal/mol): -1761.362542208
Atomization free energy at 298.15 K (kcal/mol): -1617.4088400631