Molecule SMILES: N=COCCCOC=N
Rotational constants A, B, C (GHz): 14.16231, 0.41172, 0.40311
Dipole moment mu (Debye): 5.8908
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2564.2934
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -456.330135
Internal energy at 298.15 K (Hartree): -456.319274
Enthalpy at 298.15 K (Hartree): -456.31833
Free energy at 298.15 K (Hartree): -456.370938
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1754.932457485
Atomization energy at 298.15 K (kcal/mol): -1765.002721917
Atomization enthalpy at 298.15 K (kcal/mol): -1775.671629935
Atomization free energy at 298.15 K (kcal/mol): -1630.409571525