Molecule SMILES: CN1CCCN=C1C=O
Rotational constants A, B, C (GHz): 2.76707, 1.41434, 0.97953
Dipole moment mu (Debye): 3.4022
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1204.7009
Zero-point vibrational energy (Hartree): 0.160412
Internal energy at 0 K (Hartree): -419.229037
Internal energy at 298.15 K (Hartree): -419.220216
Enthalpy at 298.15 K (Hartree): -419.219272
Free energy at 298.15 K (Hartree): -419.263082
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -1828.168405366
Atomization energy at 298.15 K (kcal/mol): -1839.519415667
Atomization enthalpy at 298.15 K (kcal/mol): -1850.188323685
Atomization free energy at 298.15 K (kcal/mol): -1699.660837256