Molecule SMILES: CN1CC1C1=CON=C1
Rotational constants A, B, C (GHz): 3.84903, 1.06756, 1.0373
Dipole moment mu (Debye): 2.0137
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1199.4338
Zero-point vibrational energy (Hartree): 0.13664
Internal energy at 0 K (Hartree): -417.962228
Internal energy at 298.15 K (Hartree): -417.954325
Enthalpy at 298.15 K (Hartree): -417.953381
Free energy at 298.15 K (Hartree): -417.995541
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1661.085976499
Atomization energy at 298.15 K (kcal/mol): -1671.235934574
Atomization enthalpy at 298.15 K (kcal/mol): -1680.718850582
Atomization free energy at 298.15 K (kcal/mol): -1545.490033573