Molecule SMILES: CN=COCCCO
Rotational constants A, B, C (GHz): 14.97429, 0.55321, 0.54069
Dipole moment mu (Debye): 4.1507
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 2017.9244
Zero-point vibrational energy (Hartree): 0.162748
Internal energy at 0 K (Hartree): -402.184741
Internal energy at 298.15 K (Hartree): -402.174509
Enthalpy at 298.15 K (Hartree): -402.173565
Free energy at 298.15 K (Hartree): -402.221753
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1716.148636231
Atomization energy at 298.15 K (kcal/mol): -1726.613603824
Atomization enthalpy at 298.15 K (kcal/mol): -1737.283139351
Atomization free energy at 298.15 K (kcal/mol): -1591.99660809