Molecule SMILES: OC1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.25336, 2.23782, 1.2746
Dipole moment mu (Debye): 5.4813
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 942.2932
Zero-point vibrational energy (Hartree): 0.128391
Internal energy at 0 K (Hartree): -420.859056
Internal energy at 298.15 K (Hartree): -420.850624
Enthalpy at 298.15 K (Hartree): -420.84968
Free energy at 298.15 K (Hartree): -420.89223
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1524.3919259751
Atomization energy at 298.15 K (kcal/mol): -1533.320751536
Atomization enthalpy at 298.15 K (kcal/mol): -1542.211299048
Atomization free energy at 298.15 K (kcal/mol): -1417.940044197