Molecule SMILES: CC(N)(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.3283, 0.96655, 0.92309
Dipole moment mu (Debye): 1.6013
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1348.9181
Zero-point vibrational energy (Hartree): 0.171129
Internal energy at 0 K (Hartree): -399.309871
Internal energy at 298.15 K (Hartree): -399.300133
Enthalpy at 298.15 K (Hartree): -399.299189
Free energy at 298.15 K (Hartree): -399.34447
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1866.621529377
Atomization energy at 298.15 K (kcal/mol): -1878.2856666691
Atomization enthalpy at 298.15 K (kcal/mol): -1889.547570692
Atomization free energy at 298.15 K (kcal/mol): -1731.72403712