Molecule SMILES: OC1COC1C=O
Rotational constants A, B, C (GHz): 3.63293, 2.98296, 1.988
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 49.87
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 646.3751
Zero-point vibrational energy (Hartree): 0.100932
Internal energy at 0 K (Hartree): -381.565314
Internal energy at 298.15 K (Hartree): -381.558705
Enthalpy at 298.15 K (Hartree): -381.557761
Free energy at 298.15 K (Hartree): -381.596275
Heat capacity at 298.15 K (cal/mol K): 23.308
Atomization energy at 0 K (kcal/mol): -1244.2568481591
Atomization energy at 298.15 K (kcal/mol): -1251.663336886
Atomization enthalpy at 298.15 K (kcal/mol): -1258.775523892
Atomization free energy at 298.15 K (kcal/mol): -1158.914369141