Molecule SMILES: CCC(O)CC1OC1C
Rotational constants A, B, C (GHz): 3.61015, 0.81634, 0.79241
Dipole moment mu (Debye): 2.6136
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1600.8601
Zero-point vibrational energy (Hartree): 0.20415
Internal energy at 0 K (Hartree): -425.418386
Internal energy at 298.15 K (Hartree): -425.408043
Enthalpy at 298.15 K (Hartree): -425.407099
Free energy at 298.15 K (Hartree): -425.454203
Heat capacity at 298.15 K (cal/mol K): 38.283
Atomization energy at 0 K (kcal/mol): -2107.1764770181
Atomization energy at 298.15 K (kcal/mol): -2121.1272571061
Atomization enthalpy at 298.15 K (kcal/mol): -2134.168149144
Atomization free energy at 298.15 K (kcal/mol): -1953.399121478