Molecule SMILES: OC1C2OC1C2O
Rotational constants A, B, C (GHz): 5.25565, 2.40476, 2.02173
Dipole moment mu (Debye): 2.3367
Isotropic polarizability alpha (Bohr^3): 49.73
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 639.0396
Zero-point vibrational energy (Hartree): 0.101437
Internal energy at 0 K (Hartree): -381.506605
Internal energy at 298.15 K (Hartree): -381.50064
Enthalpy at 298.15 K (Hartree): -381.499696
Free energy at 298.15 K (Hartree): -381.536099
Heat capacity at 298.15 K (cal/mol K): 23.166
Atomization energy at 0 K (kcal/mol): -1207.416422278
Atomization energy at 298.15 K (kcal/mol): -1215.227026801
Atomization enthalpy at 298.15 K (kcal/mol): -1222.339213807
Atomization free energy at 298.15 K (kcal/mol): -1121.153387557