Molecule SMILES: CC12CC(N1)C2C#N
Rotational constants A, B, C (GHz): 3.50472, 1.85685, 1.51824
Dipole moment mu (Debye): 5.4159
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 870.1023
Zero-point vibrational energy (Hartree): 0.131502
Internal energy at 0 K (Hartree): -342.734867
Internal energy at 298.15 K (Hartree): -342.727733
Enthalpy at 298.15 K (Hartree): -342.726789
Free energy at 298.15 K (Hartree): -342.766043
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1558.938806461
Atomization energy at 298.15 K (kcal/mol): -1568.682766213
Atomization enthalpy at 298.15 K (kcal/mol): -1577.573313725
Atomization free energy at 298.15 K (kcal/mol): -1451.3850188791