Molecule SMILES: COCCC1COCO1
Rotational constants A, B, C (GHz): 5.33184, 0.65734, 0.61338
Dipole moment mu (Debye): 0.7029
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1834.3454
Zero-point vibrational energy (Hartree): 0.181954
Internal energy at 0 K (Hartree): -461.347621
Internal energy at 298.15 K (Hartree): -461.337824
Enthalpy at 298.15 K (Hartree): -461.33688
Free energy at 298.15 K (Hartree): -461.38411
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1926.4375697841
Atomization energy at 298.15 K (kcal/mol): -1938.953236789
Atomization enthalpy at 298.15 K (kcal/mol): -1950.808136817
Atomization free energy at 298.15 K (kcal/mol): -1786.1968383921