Molecule SMILES: OC12COC1CCC2=O
Rotational constants A, B, C (GHz): 2.29276, 1.91771, 1.37063
Dipole moment mu (Debye): 1.3882
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 968.9854
Zero-point vibrational energy (Hartree): 0.136285
Internal energy at 0 K (Hartree): -458.973711
Internal energy at 298.15 K (Hartree): -458.966083
Enthalpy at 298.15 K (Hartree): -458.965139
Free energy at 298.15 K (Hartree): -459.005731
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1692.4909194221
Atomization energy at 298.15 K (kcal/mol): -1702.813442472
Atomization enthalpy at 298.15 K (kcal/mol): -1712.29635848
Atomization free energy at 298.15 K (kcal/mol): -1576.187773853