Molecule SMILES: OCC12OC1COC2=O
Rotational constants A, B, C (GHz): 2.81563, 1.63378, 1.16698
Dipole moment mu (Debye): 4.6693
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1014.4787
Zero-point vibrational energy (Hartree): 0.112786
Internal energy at 0 K (Hartree): -494.910774
Internal energy at 298.15 K (Hartree): -494.903195
Enthalpy at 298.15 K (Hartree): -494.902251
Free energy at 298.15 K (Hartree): -494.942985
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1516.6641526401
Atomization energy at 298.15 K (kcal/mol): -1525.239690634
Atomization enthalpy at 298.15 K (kcal/mol): -1533.536614632
Atomization free energy at 298.15 K (kcal/mol): -1413.5957993901