Molecule SMILES: COC1C(O)CCC1O
Rotational constants A, B, C (GHz): 1.91361, 1.76644, 1.04108
Dipole moment mu (Debye): 1.1656
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1194.4428
Zero-point vibrational energy (Hartree): 0.182799
Internal energy at 0 K (Hartree): -461.359903
Internal energy at 298.15 K (Hartree): -461.350582
Enthalpy at 298.15 K (Hartree): -461.349638
Free energy at 298.15 K (Hartree): -461.394367
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1934.1446353221
Atomization energy at 298.15 K (kcal/mol): -1946.958996611
Atomization enthalpy at 298.15 K (kcal/mol): -1958.8138966391
Atomization free energy at 298.15 K (kcal/mol): -1792.633198205