Molecule SMILES: CC12CC1N1C(C#N)C21
Rotational constants A, B, C (GHz): 3.39979, 1.31511, 1.19537
Dipole moment mu (Debye): 3.7964
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1082.1567
Zero-point vibrational energy (Hartree): 0.135631
Internal energy at 0 K (Hartree): -380.7899
Internal energy at 298.15 K (Hartree): -380.78203
Enthalpy at 298.15 K (Hartree): -380.781086
Free energy at 298.15 K (Hartree): -380.822083
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1689.62445831
Atomization energy at 298.15 K (kcal/mol): -1699.7957516911
Atomization enthalpy at 298.15 K (kcal/mol): -1709.278667699
Atomization free energy at 298.15 K (kcal/mol): -1573.5754538861