Molecule SMILES: OC1CCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.77438, 1.33137, 1.0735
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1148.4183
Zero-point vibrational energy (Hartree): 0.159564
Internal energy at 0 K (Hartree): -460.196517
Internal energy at 298.15 K (Hartree): -460.187836
Enthalpy at 298.15 K (Hartree): -460.186892
Free energy at 298.15 K (Hartree): -460.229691
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1831.961069762
Atomization energy at 298.15 K (kcal/mol): -1843.3999313231
Atomization enthalpy at 298.15 K (kcal/mol): -1854.0688393411
Atomization free energy at 298.15 K (kcal/mol): -1703.0111078071