Molecule SMILES: CC12CC1CC(=C2)C#N
Rotational constants A, B, C (GHz): 3.89727, 1.08709, 0.95295
Dipole moment mu (Debye): 4.8205
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1254.3352
Zero-point vibrational energy (Hartree): 0.148628
Internal energy at 0 K (Hartree): -364.83983
Internal energy at 298.15 K (Hartree): -364.831734
Enthalpy at 298.15 K (Hartree): -364.83079
Free energy at 298.15 K (Hartree): -364.872277
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1869.5601540241
Atomization energy at 298.15 K (kcal/mol): -1880.4788106241
Atomization enthalpy at 298.15 K (kcal/mol): -1890.554722637
Atomization free energy at 298.15 K (kcal/mol): -1747.2994380091