Molecule SMILES: OC12CC(OCC1)C2=O
Rotational constants A, B, C (GHz): 2.42713, 1.80326, 1.40013
Dipole moment mu (Debye): 2.0922
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 964.3091
Zero-point vibrational energy (Hartree): 0.136233
Internal energy at 0 K (Hartree): -458.955458
Internal energy at 298.15 K (Hartree): -458.947672
Enthalpy at 298.15 K (Hartree): -458.946728
Free energy at 298.15 K (Hartree): -458.987461
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1681.0369976451
Atomization energy at 298.15 K (kcal/mol): -1691.260374273
Atomization enthalpy at 298.15 K (kcal/mol): -1700.743290281
Atomization free energy at 298.15 K (kcal/mol): -1564.723184423