Molecule SMILES: CCN1CC(C1)(C)C#N
Rotational constants A, B, C (GHz): 3.3977, 0.9188, 0.85381
Dipole moment mu (Debye): 3.6419
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1460.0051
Zero-point vibrational energy (Hartree): 0.18176
Internal energy at 0 K (Hartree): -383.269777
Internal energy at 298.15 K (Hartree): -383.260042
Enthalpy at 298.15 K (Hartree): -383.259098
Free energy at 298.15 K (Hartree): -383.304412
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -1990.066354875
Atomization energy at 298.15 K (kcal/mol): -2002.6215549471
Atomization enthalpy at 298.15 K (kcal/mol): -2014.476454975
Atomization free energy at 298.15 K (kcal/mol): -1848.814078975