Molecule SMILES: CC(CO)C1CCC1O
Rotational constants A, B, C (GHz): 2.36356, 1.16186, 0.86325
Dipole moment mu (Debye): 0.5088
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1406.8014
Zero-point vibrational energy (Hartree): 0.204847
Internal energy at 0 K (Hartree): -425.409218
Internal energy at 298.15 K (Hartree): -425.398951
Enthalpy at 298.15 K (Hartree): -425.398007
Free energy at 298.15 K (Hartree): -425.444407
Heat capacity at 298.15 K (cal/mol K): 38.447
Atomization energy at 0 K (kcal/mol): -2101.4234745061
Atomization energy at 298.15 K (kcal/mol): -2115.421945278
Atomization enthalpy at 298.15 K (kcal/mol): -2128.462837316
Atomization free energy at 298.15 K (kcal/mol): -1947.252043314