Molecule SMILES: CC1CN2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.5221, 1.64588, 1.21272
Dipole moment mu (Debye): 3.0669
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1065.6916
Zero-point vibrational energy (Hartree): 0.161794
Internal energy at 0 K (Hartree): -382.056153
Internal energy at 298.15 K (Hartree): -382.048346
Enthalpy at 298.15 K (Hartree): -382.047402
Free energy at 298.15 K (Hartree): -382.088237
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1856.357992173
Atomization energy at 298.15 K (kcal/mol): -1868.345924109
Atomization enthalpy at 298.15 K (kcal/mol): -1879.014832127
Atomization free energy at 298.15 K (kcal/mol): -1726.875902586