Molecule SMILES: CC1C2CC1(C#N)C2C
Rotational constants A, B, C (GHz): 1.87905, 1.66259, 1.20518
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1158.5349
Zero-point vibrational energy (Hartree): 0.171324
Internal energy at 0 K (Hartree): -365.986518
Internal energy at 298.15 K (Hartree): -365.97772
Enthalpy at 298.15 K (Hartree): -365.976776
Free energy at 298.15 K (Hartree): -366.019709
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1961.265574302
Atomization energy at 298.15 K (kcal/mol): -1973.5208250721
Atomization enthalpy at 298.15 K (kcal/mol): -1984.782729095
Atomization free energy at 298.15 K (kcal/mol): -1826.1007632111