Molecule SMILES: COCCC1OC1CO
Rotational constants A, B, C (GHz): 4.4613, 0.57871, 0.5598
Dipole moment mu (Debye): 1.9697
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 2029.0847
Zero-point vibrational energy (Hartree): 0.180077
Internal energy at 0 K (Hartree): -461.321309
Internal energy at 298.15 K (Hartree): -461.310705
Enthalpy at 298.15 K (Hartree): -461.309761
Free energy at 298.15 K (Hartree): -461.35866
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1909.9265529761
Atomization energy at 298.15 K (kcal/mol): -1921.9358202181
Atomization enthalpy at 298.15 K (kcal/mol): -1933.790720246
Atomization free energy at 298.15 K (kcal/mol): -1770.2267343421