Molecule SMILES: OCC1C(O)C1C1CO1
Rotational constants A, B, C (GHz): 3.03558, 1.01616, 0.90637
Dipole moment mu (Debye): 3.9642
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1331.7765
Zero-point vibrational energy (Hartree): 0.158637
Internal energy at 0 K (Hartree): -460.10538
Internal energy at 298.15 K (Hartree): -460.096341
Enthalpy at 298.15 K (Hartree): -460.095397
Free energy at 298.15 K (Hartree): -460.13973
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1774.7717820291
Atomization energy at 298.15 K (kcal/mol): -1785.985995368
Atomization enthalpy at 298.15 K (kcal/mol): -1796.654903386
Atomization free energy at 298.15 K (kcal/mol): -1646.559770658