Molecule SMILES: CC12CC1C(=CC2)C#N
Rotational constants A, B, C (GHz): 3.83865, 1.11581, 0.98617
Dipole moment mu (Debye): 4.7495
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1228.8081
Zero-point vibrational energy (Hartree): 0.148522
Internal energy at 0 K (Hartree): -364.838744
Internal energy at 298.15 K (Hartree): -364.830681
Enthalpy at 298.15 K (Hartree): -364.829737
Free energy at 298.15 K (Hartree): -364.871135
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1868.8786792501
Atomization energy at 298.15 K (kcal/mol): -1879.8180436471
Atomization enthalpy at 298.15 K (kcal/mol): -1889.89395566
Atomization free energy at 298.15 K (kcal/mol): -1746.5828227311