Molecule SMILES: CN1CCN=C1C1CO1
Rotational constants A, B, C (GHz): 2.86911, 1.39745, 1.0137
Dipole moment mu (Debye): 1.8145
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1191.5777
Zero-point vibrational energy (Hartree): 0.160132
Internal energy at 0 K (Hartree): -419.189104
Internal energy at 298.15 K (Hartree): -419.180395
Enthalpy at 298.15 K (Hartree): -419.179451
Free energy at 298.15 K (Hartree): -419.223102
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1803.110088469
Atomization energy at 298.15 K (kcal/mol): -1814.531379778
Atomization enthalpy at 298.15 K (kcal/mol): -1825.200287796
Atomization free energy at 298.15 K (kcal/mol): -1674.573027436