Molecule SMILES: CC1C2NC1(C#N)C2C
Rotational constants A, B, C (GHz): 1.89679, 1.69275, 1.20577
Dipole moment mu (Debye): 4.3982
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1138.0094
Zero-point vibrational energy (Hartree): 0.15953
Internal energy at 0 K (Hartree): -382.020065
Internal energy at 298.15 K (Hartree): -382.011361
Enthalpy at 298.15 K (Hartree): -382.010417
Free energy at 298.15 K (Hartree): -382.053168
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1833.712447381
Atomization energy at 298.15 K (kcal/mol): -1845.1375037441
Atomization enthalpy at 298.15 K (kcal/mol): -1855.806411762
Atomization free energy at 298.15 K (kcal/mol): -1704.8697894651