Molecule SMILES: OC1CCC2(OC12)C=O
Rotational constants A, B, C (GHz): 3.83805, 1.13804, 0.99938
Dipole moment mu (Debye): 1.2254
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1175.4612
Zero-point vibrational energy (Hartree): 0.135322
Internal energy at 0 K (Hartree): -458.964621
Internal energy at 298.15 K (Hartree): -458.956456
Enthalpy at 298.15 K (Hartree): -458.955511
Free energy at 298.15 K (Hartree): -458.997533
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1686.7868626121
Atomization energy at 298.15 K (kcal/mol): -1696.772413329
Atomization enthalpy at 298.15 K (kcal/mol): -1706.254701828
Atomization free energy at 298.15 K (kcal/mol): -1571.043455071