Molecule SMILES: CN1C2CCC2C1C#N
Rotational constants A, B, C (GHz): 2.25115, 1.63439, 1.11469
Dipole moment mu (Debye): 4.3933
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1135.7268
Zero-point vibrational energy (Hartree): 0.159833
Internal energy at 0 K (Hartree): -382.042363
Internal energy at 298.15 K (Hartree): -382.033961
Enthalpy at 298.15 K (Hartree): -382.033017
Free energy at 298.15 K (Hartree): -382.075499
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1847.7046430631
Atomization energy at 298.15 K (kcal/mol): -1859.319207144
Atomization enthalpy at 298.15 K (kcal/mol): -1869.988115162
Atomization free energy at 298.15 K (kcal/mol): -1718.882692944