Molecule SMILES: CC1=CCN2CC12C#N
Rotational constants A, B, C (GHz): 2.3732, 1.72373, 1.19237
Dipole moment mu (Debye): 4.7798
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1061.9763
Zero-point vibrational energy (Hartree): 0.136467
Internal energy at 0 K (Hartree): -380.870491
Internal energy at 298.15 K (Hartree): -380.862458
Enthalpy at 298.15 K (Hartree): -380.861514
Free energy at 298.15 K (Hartree): -380.90289
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1740.196036129
Atomization energy at 298.15 K (kcal/mol): -1750.2650455431
Atomization enthalpy at 298.15 K (kcal/mol): -1759.747961551
Atomization free energy at 298.15 K (kcal/mol): -1624.282573649