Molecule SMILES: CN=COCCCCO
Rotational constants A, B, C (GHz): 12.72316, 0.38135, 0.37457
Dipole moment mu (Debye): 2.004
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2860.5491
Zero-point vibrational energy (Hartree): 0.191239
Internal energy at 0 K (Hartree): -441.474534
Internal energy at 298.15 K (Hartree): -441.462971
Enthalpy at 298.15 K (Hartree): -441.462027
Free energy at 298.15 K (Hartree): -441.513598
Heat capacity at 298.15 K (cal/mol K): 38.591
Atomization energy at 0 K (kcal/mol): -1993.8056810061
Atomization energy at 298.15 K (kcal/mol): -2006.101719861
Atomization enthalpy at 298.15 K (kcal/mol): -2018.549615894
Atomization free energy at 298.15 K (kcal/mol): -1848.443221156