Molecule SMILES: COC1COC1=O
Rotational constants A, B, C (GHz): 4.46035, 2.38486, 1.65869
Dipole moment mu (Debye): 3.3045
Isotropic polarizability alpha (Bohr^3): 50.33
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 723.4941
Zero-point vibrational energy (Hartree): 0.101175
Internal energy at 0 K (Hartree): -381.595252
Internal energy at 298.15 K (Hartree): -381.588423
Enthalpy at 298.15 K (Hartree): -381.587479
Free energy at 298.15 K (Hartree): -381.626469
Heat capacity at 298.15 K (cal/mol K): 23.279
Atomization energy at 0 K (kcal/mol): -1263.0432126011
Atomization energy at 298.15 K (kcal/mol): -1270.311649348
Atomization enthalpy at 298.15 K (kcal/mol): -1277.423836354
Atomization free energy at 298.15 K (kcal/mol): -1177.861375887