Molecule SMILES: CC12CC3C(N1)C23C#N
Rotational constants A, B, C (GHz): 2.62328, 1.58467, 1.32847
Dipole moment mu (Debye): 4.8188
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1018.5118
Zero-point vibrational energy (Hartree): 0.137131
Internal energy at 0 K (Hartree): -380.829867
Internal energy at 298.15 K (Hartree): -380.822251
Enthalpy at 298.15 K (Hartree): -380.821307
Free energy at 298.15 K (Hartree): -380.861828
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1714.704110513
Atomization energy at 298.15 K (kcal/mol): -1725.0347911801
Atomization enthalpy at 298.15 K (kcal/mol): -1734.517707188
Atomization free energy at 298.15 K (kcal/mol): -1598.5157990911