Molecule SMILES: CCC1(O)CC(=O)C1C
Rotational constants A, B, C (GHz): 2.32878, 1.20033, 1.09073
Dipole moment mu (Debye): 3.0339
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1266.7012
Zero-point vibrational energy (Hartree): 0.179267
Internal energy at 0 K (Hartree): -424.243421
Internal energy at 298.15 K (Hartree): -424.233276
Enthalpy at 298.15 K (Hartree): -424.232332
Free energy at 298.15 K (Hartree): -424.27822
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -1997.7269847471
Atomization energy at 298.15 K (kcal/mol): -2010.024906129
Atomization enthalpy at 298.15 K (kcal/mol): -2021.879806157
Atomization free energy at 298.15 K (kcal/mol): -1856.681786817