Molecule SMILES: C1C2OC1C21COCO1
Rotational constants A, B, C (GHz): 3.95954, 1.4159, 1.20319
Dipole moment mu (Debye): 2.2808
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1023.1695
Zero-point vibrational energy (Hartree): 0.136443
Internal energy at 0 K (Hartree): -458.877602
Internal energy at 298.15 K (Hartree): -458.870538
Enthalpy at 298.15 K (Hartree): -458.869594
Free energy at 298.15 K (Hartree): -458.909554
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1632.1816569411
Atomization energy at 298.15 K (kcal/mol): -1642.858095067
Atomization enthalpy at 298.15 K (kcal/mol): -1652.341011075
Atomization free energy at 298.15 K (kcal/mol): -1515.83584076