Molecule SMILES: ON=C1CC2CC12C=O
Rotational constants A, B, C (GHz): 3.13237, 1.18674, 0.94475
Dipole moment mu (Debye): 2.5431
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1208.8042
Zero-point vibrational energy (Hartree): 0.122662
Internal energy at 0 K (Hartree): -437.824201
Internal energy at 298.15 K (Hartree): -437.815833
Enthalpy at 298.15 K (Hartree): -437.814889
Free energy at 298.15 K (Hartree): -437.857353
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1586.7437302511
Atomization energy at 298.15 K (kcal/mol): -1595.713343897
Atomization enthalpy at 298.15 K (kcal/mol): -1604.6032639
Atomization free energy at 298.15 K (kcal/mol): -1477.784322509