Molecule SMILES: CNC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.34411, 1.73056, 1.18623
Dipole moment mu (Debye): 3.2086
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1087.3239
Zero-point vibrational energy (Hartree): 0.160504
Internal energy at 0 K (Hartree): -382.02037
Internal energy at 298.15 K (Hartree): -382.012064
Enthalpy at 298.15 K (Hartree): -382.01112
Free energy at 298.15 K (Hartree): -382.053203
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1833.903837626
Atomization energy at 298.15 K (kcal/mol): -1845.578642571
Atomization enthalpy at 298.15 K (kcal/mol): -1856.247550589
Atomization free energy at 298.15 K (kcal/mol): -1704.89175228