Molecule SMILES: O=CCC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.16031, 0.99715, 0.8594
Dipole moment mu (Debye): 2.2891
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1343.1375
Zero-point vibrational energy (Hartree): 0.133364
Internal energy at 0 K (Hartree): -458.958306
Internal energy at 298.15 K (Hartree): -458.949108
Enthalpy at 298.15 K (Hartree): -458.948164
Free energy at 298.15 K (Hartree): -458.994721
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1682.8241432771
Atomization energy at 298.15 K (kcal/mol): -1692.161477197
Atomization enthalpy at 298.15 K (kcal/mol): -1701.644393205
Atomization free energy at 298.15 K (kcal/mol): -1569.2788997631