Molecule SMILES: CC1(CC2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.75579, 1.54679, 1.31017
Dipole moment mu (Debye): 4.1251
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.3008
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1053.7994
Zero-point vibrational energy (Hartree): 0.173246
Internal energy at 0 K (Hartree): -366.026015
Internal energy at 298.15 K (Hartree): -366.018175
Enthalpy at 298.15 K (Hartree): -366.017231
Free energy at 298.15 K (Hartree): -366.057922
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1986.050297275
Atomization energy at 298.15 K (kcal/mol): -1998.9067016671
Atomization enthalpy at 298.15 K (kcal/mol): -2010.16860569
Atomization free energy at 298.15 K (kcal/mol): -1850.0797646281