Molecule SMILES: OCC(=O)CCC1CO1
Rotational constants A, B, C (GHz): 5.69119, 0.59625, 0.56151
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1920.7951
Zero-point vibrational energy (Hartree): 0.156438
Internal energy at 0 K (Hartree): -460.154254
Internal energy at 298.15 K (Hartree): -460.144336
Enthalpy at 298.15 K (Hartree): -460.143392
Free energy at 298.15 K (Hartree): -460.191501
Heat capacity at 298.15 K (cal/mol K): 34.31
Atomization energy at 0 K (kcal/mol): -1805.4406568951
Atomization energy at 298.15 K (kcal/mol): -1816.1032898231
Atomization enthalpy at 298.15 K (kcal/mol): -1826.772197841
Atomization free energy at 298.15 K (kcal/mol): -1679.0465390971