Molecule SMILES: CC12CC1C(N)(C2)C#N
Rotational constants A, B, C (GHz): 2.74253, 1.34249, 1.09678
Dipole moment mu (Debye): 2.9968
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1168.3958
Zero-point vibrational energy (Hartree): 0.159352
Internal energy at 0 K (Hartree): -382.056753
Internal energy at 298.15 K (Hartree): -382.047852
Enthalpy at 298.15 K (Hartree): -382.046908
Free energy at 298.15 K (Hartree): -382.089876
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1856.734497573
Atomization energy at 298.15 K (kcal/mol): -1868.035934663
Atomization enthalpy at 298.15 K (kcal/mol): -1878.704842681
Atomization free energy at 298.15 K (kcal/mol): -1727.9043898371