Molecule SMILES: CC12CC(N1)C2(C)C#N
Rotational constants A, B, C (GHz): 2.35135, 1.50092, 1.43839
Dipole moment mu (Debye): 3.5034
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1054.1619
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -382.026787
Internal energy at 298.15 K (Hartree): -382.018128
Enthalpy at 298.15 K (Hartree): -382.017184
Free energy at 298.15 K (Hartree): -382.059539
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1837.930562879
Atomization energy at 298.15 K (kcal/mol): -1849.3838571471
Atomization enthalpy at 298.15 K (kcal/mol): -1860.052765165
Atomization free energy at 298.15 K (kcal/mol): -1708.867649304