Molecule SMILES: CC1CCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.61145, 1.13145, 1.00447
Dipole moment mu (Debye): 4.5436
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1243.2044
Zero-point vibrational energy (Hartree): 0.172728
Internal energy at 0 K (Hartree): -366.043382
Internal energy at 298.15 K (Hartree): -366.035025
Enthalpy at 298.15 K (Hartree): -366.034081
Free energy at 298.15 K (Hartree): -366.076059
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1996.9482460781
Atomization energy at 298.15 K (kcal/mol): -2009.4802283171
Atomization enthalpy at 298.15 K (kcal/mol): -2020.74213234
Atomization free energy at 298.15 K (kcal/mol): -1861.4608953611