Molecule SMILES: CN1CC2C(C#N)C12C
Rotational constants A, B, C (GHz): 2.21662, 1.5362, 1.33793
Dipole moment mu (Debye): 3.7845
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1085.2646
Zero-point vibrational energy (Hartree): 0.158551
Internal energy at 0 K (Hartree): -382.045134
Internal energy at 298.15 K (Hartree): -382.036103
Enthalpy at 298.15 K (Hartree): -382.035158
Free energy at 298.15 K (Hartree): -382.0785
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1849.4434705021
Atomization energy at 298.15 K (kcal/mol): -1860.6633314221
Atomization enthalpy at 298.15 K (kcal/mol): -1871.331611931
Atomization free energy at 298.15 K (kcal/mol): -1720.7658474531