Molecule SMILES: OC(CC1CCO1)C=O
Rotational constants A, B, C (GHz): 4.59489, 0.75164, 0.73687
Dipole moment mu (Debye): 2.9951
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1571.4116
Zero-point vibrational energy (Hartree): 0.157446
Internal energy at 0 K (Hartree): -460.149803
Internal energy at 298.15 K (Hartree): -460.140432
Enthalpy at 298.15 K (Hartree): -460.139488
Free energy at 298.15 K (Hartree): -460.18537
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1802.6476143361
Atomization energy at 298.15 K (kcal/mol): -1813.6534946871
Atomization enthalpy at 298.15 K (kcal/mol): -1824.322402705
Atomization free energy at 298.15 K (kcal/mol): -1675.199281418