Molecule SMILES: C1CC1(CN2CC2)C#N
Rotational constants A, B, C (GHz): 2.66799, 1.15849, 0.95587
Dipole moment mu (Debye): 5.1275
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1293.7201
Zero-point vibrational energy (Hartree): 0.159275
Internal energy at 0 K (Hartree): -382.03693
Internal energy at 298.15 K (Hartree): -382.028106
Enthalpy at 298.15 K (Hartree): -382.027162
Free energy at 298.15 K (Hartree): -382.071052
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1844.295386666
Atomization energy at 298.15 K (kcal/mol): -1855.645141949
Atomization enthalpy at 298.15 K (kcal/mol): -1866.314049967
Atomization free energy at 298.15 K (kcal/mol): -1716.092160421