Molecule SMILES: CN1CC1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.75743, 1.06738, 1.03938
Dipole moment mu (Debye): 2.9236
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1236.8368
Zero-point vibrational energy (Hartree): 0.161031
Internal energy at 0 K (Hartree): -382.071112
Internal energy at 298.15 K (Hartree): -382.062807
Enthalpy at 298.15 K (Hartree): -382.061862
Free energy at 298.15 K (Hartree): -382.104507
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1865.7448993041
Atomization energy at 298.15 K (kcal/mol): -1877.4203317581
Atomization enthalpy at 298.15 K (kcal/mol): -1888.088612267
Atomization free energy at 298.15 K (kcal/mol): -1737.0854740161