Molecule SMILES: CC1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 3.23287, 1.8878, 1.49575
Dipole moment mu (Debye): 4.1684
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 888.8617
Zero-point vibrational energy (Hartree): 0.143229
Internal energy at 0 K (Hartree): -326.714419
Internal energy at 298.15 K (Hartree): -326.707008
Enthalpy at 298.15 K (Hartree): -326.706063
Free energy at 298.15 K (Hartree): -326.745942
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1694.7116737731
Atomization energy at 298.15 K (kcal/mol): -1705.170993785
Atomization enthalpy at 298.15 K (kcal/mol): -1714.653909793
Atomization free energy at 298.15 K (kcal/mol): -1580.9982578471