Molecule SMILES: CC1C2CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.44106, 1.66106, 1.22718
Dipole moment mu (Debye): 4.5273
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1069.2073
Zero-point vibrational energy (Hartree): 0.161729
Internal energy at 0 K (Hartree): -382.062368
Internal energy at 298.15 K (Hartree): -382.054459
Enthalpy at 298.15 K (Hartree): -382.053515
Free energy at 298.15 K (Hartree): -382.094509
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1860.257960608
Atomization energy at 298.15 K (kcal/mol): -1872.1818866261
Atomization enthalpy at 298.15 K (kcal/mol): -1882.850794644
Atomization free energy at 298.15 K (kcal/mol): -1730.8116390341