Molecule SMILES: OC1(CCC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.6396, 1.4057, 1.2415
Dipole moment mu (Debye): 1.6736
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1067.3959
Zero-point vibrational energy (Hartree): 0.133752
Internal energy at 0 K (Hartree): -458.937758
Internal energy at 298.15 K (Hartree): -458.929096
Enthalpy at 298.15 K (Hartree): -458.928152
Free energy at 298.15 K (Hartree): -458.971268
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1669.9300883451
Atomization energy at 298.15 K (kcal/mol): -1679.6037670891
Atomization enthalpy at 298.15 K (kcal/mol): -1689.0866830971
Atomization free energy at 298.15 K (kcal/mol): -1554.5619311861