Molecule SMILES: CC1C2C(C1C#N)N2C
Rotational constants A, B, C (GHz): 2.90664, 1.28003, 1.05179
Dipole moment mu (Debye): 3.7695
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1191.8182
Zero-point vibrational energy (Hartree): 0.158967
Internal energy at 0 K (Hartree): -382.038401
Internal energy at 298.15 K (Hartree): -382.029581
Enthalpy at 298.15 K (Hartree): -382.028637
Free energy at 298.15 K (Hartree): -382.07173
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1845.2184524051
Atomization energy at 298.15 K (kcal/mol): -1856.5707177241
Atomization enthalpy at 298.15 K (kcal/mol): -1867.239625742
Atomization free energy at 298.15 K (kcal/mol): -1716.5176115231