Molecule SMILES: CN1C=CC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.25804, 0.99759, 0.85708
Dipole moment mu (Debye): 3.8549
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1372.8192
Zero-point vibrational energy (Hartree): 0.161214
Internal energy at 0 K (Hartree): -382.074619
Internal energy at 298.15 K (Hartree): -382.066003
Enthalpy at 298.15 K (Hartree): -382.065059
Free energy at 298.15 K (Hartree): -382.109091
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1867.945573367
Atomization energy at 298.15 K (kcal/mol): -1879.4258505221
Atomization enthalpy at 298.15 K (kcal/mol): -1890.09475854
Atomization free energy at 298.15 K (kcal/mol): -1739.961975272