Molecule SMILES: OCC1C2C(O)CC12O
Rotational constants A, B, C (GHz): 1.89079, 1.5947, 1.06558
Dipole moment mu (Debye): 0.4483
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1177.9489
Zero-point vibrational energy (Hartree): 0.157732
Internal energy at 0 K (Hartree): -460.112385
Internal energy at 298.15 K (Hartree): -460.103003
Enthalpy at 298.15 K (Hartree): -460.102059
Free energy at 298.15 K (Hartree): -460.146614
Heat capacity at 298.15 K (cal/mol K): 35.27
Atomization energy at 0 K (kcal/mol): -1779.1674825741
Atomization energy at 298.15 K (kcal/mol): -1790.1664603261
Atomization enthalpy at 298.15 K (kcal/mol): -1800.835368344
Atomization free energy at 298.15 K (kcal/mol): -1650.8795426141