Molecule SMILES: OCC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.62456, 1.56123, 1.32111
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1010.3841
Zero-point vibrational energy (Hartree): 0.136255
Internal energy at 0 K (Hartree): -458.939208
Internal energy at 298.15 K (Hartree): -458.931335
Enthalpy at 298.15 K (Hartree): -458.930391
Free energy at 298.15 K (Hartree): -458.971773
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1670.8399763951
Atomization energy at 298.15 K (kcal/mol): -1681.00875974
Atomization enthalpy at 298.15 K (kcal/mol): -1690.491675748
Atomization free energy at 298.15 K (kcal/mol): -1554.8788232311