Molecule SMILES: OCC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.43035, 0.87522, 0.82002
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1418.2972
Zero-point vibrational energy (Hartree): 0.133476
Internal energy at 0 K (Hartree): -458.960177
Internal energy at 298.15 K (Hartree): -458.950658
Enthalpy at 298.15 K (Hartree): -458.949714
Free energy at 298.15 K (Hartree): -458.995603
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1683.9982126161
Atomization energy at 298.15 K (kcal/mol): -1693.134116147
Atomization enthalpy at 298.15 K (kcal/mol): -1702.617032155
Atomization free energy at 298.15 K (kcal/mol): -1569.832362701