Molecule SMILES: OC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 3.11537, 1.88831, 1.51969
Dipole moment mu (Debye): 2.6413
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 869.2381
Zero-point vibrational energy (Hartree): 0.130057
Internal energy at 0 K (Hartree): -383.692429
Internal energy at 298.15 K (Hartree): -383.685146
Enthalpy at 298.15 K (Hartree): -383.684202
Free energy at 298.15 K (Hartree): -383.724158
Heat capacity at 298.15 K (cal/mol K): 27.479
Atomization energy at 0 K (kcal/mol): -1556.5078365951
Atomization energy at 298.15 K (kcal/mol): -1566.1582975061
Atomization enthalpy at 298.15 K (kcal/mol): -1575.048845018
Atomization free energy at 298.15 K (kcal/mol): -1449.4052279841