Molecule SMILES: ON=C1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.77767, 1.52298, 1.11261
Dipole moment mu (Debye): 1.0173
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1072.8374
Zero-point vibrational energy (Hartree): 0.123755
Internal energy at 0 K (Hartree): -437.836311
Internal energy at 298.15 K (Hartree): -437.828257
Enthalpy at 298.15 K (Hartree): -437.827313
Free energy at 298.15 K (Hartree): -437.868645
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1594.3428642411
Atomization energy at 298.15 K (kcal/mol): -1603.509515713
Atomization enthalpy at 298.15 K (kcal/mol): -1612.399435716
Atomization free energy at 298.15 K (kcal/mol): -1484.8701541371