Molecule SMILES: CC1CC11CNC1C#N
Rotational constants A, B, C (GHz): 2.29581, 1.37164, 1.08945
Dipole moment mu (Debye): 4.567
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1195.9609
Zero-point vibrational energy (Hartree): 0.159436
Internal energy at 0 K (Hartree): -382.046025
Internal energy at 298.15 K (Hartree): -382.037132
Enthalpy at 298.15 K (Hartree): -382.036187
Free energy at 298.15 K (Hartree): -382.079798
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1850.002581021
Atomization energy at 298.15 K (kcal/mol): -1861.309038183
Atomization enthalpy at 298.15 K (kcal/mol): -1871.977318692
Atomization free energy at 298.15 K (kcal/mol): -1721.580354135