Molecule SMILES: CC12CC1C1C(C#N)N21
Rotational constants A, B, C (GHz): 3.18228, 1.35556, 1.25434
Dipole moment mu (Debye): 3.6789
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1061.4712
Zero-point vibrational energy (Hartree): 0.135587
Internal energy at 0 K (Hartree): -380.792415
Internal energy at 298.15 K (Hartree): -380.784554
Enthalpy at 298.15 K (Hartree): -380.78361
Free energy at 298.15 K (Hartree): -380.82458
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1691.2026434451
Atomization energy at 298.15 K (kcal/mol): -1701.3795844071
Atomization enthalpy at 298.15 K (kcal/mol): -1710.862500415
Atomization free energy at 298.15 K (kcal/mol): -1575.1423438591