Molecule SMILES: OC1C(=O)CC11CO1
Rotational constants A, B, C (GHz): 3.547, 1.8111, 1.374
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 870.1934
Zero-point vibrational energy (Hartree): 0.104608
Internal energy at 0 K (Hartree): -419.645918
Internal energy at 298.15 K (Hartree): -419.638243
Enthalpy at 298.15 K (Hartree): -419.637299
Free energy at 298.15 K (Hartree): -419.678228
Heat capacity at 298.15 K (cal/mol K): 27.522
Atomization energy at 0 K (kcal/mol): -1390.9885326471
Atomization energy at 298.15 K (kcal/mol): -1398.615277033
Atomization enthalpy at 298.15 K (kcal/mol): -1406.319832535
Atomization free energy at 298.15 K (kcal/mol): -1297.365444865