Molecule SMILES: COCCC1OCCO1
Rotational constants A, B, C (GHz): 5.39352, 0.67134, 0.6203
Dipole moment mu (Debye): 1.7855
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1828.8937
Zero-point vibrational energy (Hartree): 0.181758
Internal energy at 0 K (Hartree): -461.350967
Internal energy at 298.15 K (Hartree): -461.341068
Enthalpy at 298.15 K (Hartree): -461.340124
Free energy at 298.15 K (Hartree): -461.387802
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1928.5372148981
Atomization energy at 298.15 K (kcal/mol): -1940.988875985
Atomization enthalpy at 298.15 K (kcal/mol): -1952.843776013
Atomization free energy at 298.15 K (kcal/mol): -1788.51360162