Molecule SMILES: CN1CCC=CNC1=O
Rotational constants A, B, C (GHz): 2.48632, 1.65537, 1.06149
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1137.6789
Zero-point vibrational energy (Hartree): 0.162048
Internal energy at 0 K (Hartree): -419.256686
Internal energy at 298.15 K (Hartree): -419.248111
Enthalpy at 298.15 K (Hartree): -419.247167
Free energy at 298.15 K (Hartree): -419.290141
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1845.518401707
Atomization energy at 298.15 K (kcal/mol): -1857.023779222
Atomization enthalpy at 298.15 K (kcal/mol): -1867.69268724
Atomization free energy at 298.15 K (kcal/mol): -1716.640603287