Molecule SMILES: CC1(CN1)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.59339, 1.22327, 0.99403
Dipole moment mu (Debye): 2.4127
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1212.8703
Zero-point vibrational energy (Hartree): 0.161204
Internal energy at 0 K (Hartree): -382.082336
Internal energy at 298.15 K (Hartree): -382.074088
Enthalpy at 298.15 K (Hartree): -382.073143
Free energy at 298.15 K (Hartree): -382.115308
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1872.78806032
Atomization energy at 298.15 K (kcal/mol): -1884.4992607871
Atomization enthalpy at 298.15 K (kcal/mol): -1895.167541296
Atomization free energy at 298.15 K (kcal/mol): -1743.8631987251