Molecule SMILES: CN1CC1C1=CN=CN1
Rotational constants A, B, C (GHz): 3.80797, 1.09687, 1.08421
Dipole moment mu (Debye): 3.5396
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1187.4612
Zero-point vibrational energy (Hartree): 0.149778
Internal energy at 0 K (Hartree): -398.130862
Internal energy at 298.15 K (Hartree): -398.122787
Enthalpy at 298.15 K (Hartree): -398.121843
Free energy at 298.15 K (Hartree): -398.164325
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1754.63439071
Atomization energy at 298.15 K (kcal/mol): -1765.5649699811
Atomization enthalpy at 298.15 K (kcal/mol): -1775.640881994
Atomization free energy at 298.15 K (kcal/mol): -1632.3950100011