Molecule SMILES: C1OC1C1COCO1
Rotational constants A, B, C (GHz): 4.47498, 1.6197, 1.48481
Dipole moment mu (Debye): 1.7429
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 875.096
Zero-point vibrational energy (Hartree): 0.131491
Internal energy at 0 K (Hartree): -420.843638
Internal energy at 298.15 K (Hartree): -420.836554
Enthalpy at 298.15 K (Hartree): -420.83561
Free energy at 298.15 K (Hartree): -420.87573
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1514.7169922131
Atomization energy at 298.15 K (kcal/mol): -1524.491699906
Atomization enthalpy at 298.15 K (kcal/mol): -1533.382247418
Atomization free energy at 298.15 K (kcal/mol): -1407.586145697