Molecule SMILES: CC1CC1(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.47889, 1.37831, 1.12099
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1179.704
Zero-point vibrational energy (Hartree): 0.158368
Internal energy at 0 K (Hartree): -382.04286
Internal energy at 298.15 K (Hartree): -382.033755
Enthalpy at 298.15 K (Hartree): -382.03281
Free energy at 298.15 K (Hartree): -382.076707
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1848.0165150361
Atomization energy at 298.15 K (kcal/mol): -1859.18994029
Atomization enthalpy at 298.15 K (kcal/mol): -1869.858220799
Atomization free energy at 298.15 K (kcal/mol): -1719.6407238161