Molecule SMILES: OC12CC1C(C2)C=O
Rotational constants A, B, C (GHz): 4.88343, 1.28626, 1.19402
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1010.994
Zero-point vibrational energy (Hartree): 0.129111
Internal energy at 0 K (Hartree): -383.712347
Internal energy at 298.15 K (Hartree): -383.704705
Enthalpy at 298.15 K (Hartree): -383.703761
Free energy at 298.15 K (Hartree): -383.744526
Heat capacity at 298.15 K (cal/mol K): 28.466
Atomization energy at 0 K (kcal/mol): -1569.0065608571
Atomization energy at 298.15 K (kcal/mol): -1578.431746037
Atomization enthalpy at 298.15 K (kcal/mol): -1587.322293549
Atomization free energy at 298.15 K (kcal/mol): -1462.186331296