Molecule SMILES: OC1CC(CC=O)C1O
Rotational constants A, B, C (GHz): 3.39804, 0.88352, 0.80123
Dipole moment mu (Debye): 3.3025
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1439.8298
Zero-point vibrational energy (Hartree): 0.157084
Internal energy at 0 K (Hartree): -460.152749
Internal energy at 298.15 K (Hartree): -460.143088
Enthalpy at 298.15 K (Hartree): -460.142144
Free energy at 298.15 K (Hartree): -460.188508
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1804.49625585
Atomization energy at 298.15 K (kcal/mol): -1815.3201585911
Atomization enthalpy at 298.15 K (kcal/mol): -1825.989066609
Atomization free energy at 298.15 K (kcal/mol): -1677.16840466