Molecule SMILES: CC1C2CC(C#N)C12C
Rotational constants A, B, C (GHz): 2.08566, 1.48037, 1.3167
Dipole moment mu (Debye): 4.166
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1129.1156
Zero-point vibrational energy (Hartree): 0.170769
Internal energy at 0 K (Hartree): -366.00991
Internal energy at 298.15 K (Hartree): -366.00084
Enthalpy at 298.15 K (Hartree): -365.999896
Free energy at 298.15 K (Hartree): -366.043315
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1975.9442648301
Atomization energy at 298.15 K (kcal/mol): -1988.0288331521
Atomization enthalpy at 298.15 K (kcal/mol): -1999.290737175
Atomization free energy at 298.15 K (kcal/mol): -1840.9137406651