Molecule SMILES: OCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.41453, 1.88948, 1.39084
Dipole moment mu (Debye): 3.0758
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 861.5811
Zero-point vibrational energy (Hartree): 0.106052
Internal energy at 0 K (Hartree): -419.635464
Internal energy at 298.15 K (Hartree): -419.628232
Enthalpy at 298.15 K (Hartree): -419.627288
Free energy at 298.15 K (Hartree): -419.667277
Heat capacity at 298.15 K (cal/mol K): 26.286
Atomization energy at 0 K (kcal/mol): -1384.4285535611
Atomization energy at 298.15 K (kcal/mol): -1392.333284434
Atomization enthalpy at 298.15 K (kcal/mol): -1400.037839936
Atomization free energy at 298.15 K (kcal/mol): -1290.4935938061