Molecule SMILES: CC1[NH+]2CC1(C2)C([O-])=O
Rotational constants A, B, C (GHz): 2.54277, 1.56094, 1.14665
Dipole moment mu (Debye): 12.2227
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1089.1389
Zero-point vibrational energy (Hartree): 0.147769
Internal energy at 0 K (Hartree): -438.995664
Internal energy at 298.15 K (Hartree): -438.987302
Enthalpy at 298.15 K (Hartree): -438.986358
Free energy at 298.15 K (Hartree): -439.029841
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1693.995686004
Atomization energy at 298.15 K (kcal/mol): -1704.7461701921
Atomization enthalpy at 298.15 K (kcal/mol): -1714.822082205
Atomization free energy at 298.15 K (kcal/mol): -1572.308513215