Molecule SMILES: OC1(CC1)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.70908, 1.3488, 1.1665
Dipole moment mu (Debye): 2.6239
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1103.4829
Zero-point vibrational energy (Hartree): 0.132286
Internal energy at 0 K (Hartree): -458.921782
Internal energy at 298.15 K (Hartree): -458.912633
Enthalpy at 298.15 K (Hartree): -458.911689
Free energy at 298.15 K (Hartree): -458.956173
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1659.9050045611
Atomization energy at 298.15 K (kcal/mol): -1669.2730864221
Atomization enthalpy at 298.15 K (kcal/mol): -1678.75600243
Atomization free energy at 298.15 K (kcal/mol): -1545.089682831