Molecule SMILES: CC1C(C#N)C1C1CN1
Rotational constants A, B, C (GHz): 2.03993, 1.58503, 1.20779
Dipole moment mu (Debye): 4.4813
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1126.0002
Zero-point vibrational energy (Hartree): 0.159899
Internal energy at 0 K (Hartree): -382.044373
Internal energy at 298.15 K (Hartree): -382.035386
Enthalpy at 298.15 K (Hartree): -382.034442
Free energy at 298.15 K (Hartree): -382.078252
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1848.965936153
Atomization energy at 298.15 K (kcal/mol): -1860.2134074691
Atomization enthalpy at 298.15 K (kcal/mol): -1870.882315487
Atomization free energy at 298.15 K (kcal/mol): -1720.6102252211