Molecule SMILES: CC1(C)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.84215, 1.81704, 1.37763
Dipole moment mu (Debye): 4.2379
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 981.7486
Zero-point vibrational energy (Hartree): 0.163617
Internal energy at 0 K (Hartree): -327.945894
Internal energy at 298.15 K (Hartree): -327.936716
Enthalpy at 298.15 K (Hartree): -327.935772
Free energy at 298.15 K (Hartree): -327.978896
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1839.6216996341
Atomization energy at 298.15 K (kcal/mol): -1850.7493167311
Atomization enthalpy at 298.15 K (kcal/mol): -1861.418852258
Atomization free energy at 298.15 K (kcal/mol): -1713.4654077471