Molecule SMILES: CC(C#N)C(N)C1CN1
Rotational constants A, B, C (GHz): 3.40753, 0.97762, 0.88358
Dipole moment mu (Debye): 1.6236
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1360.4169
Zero-point vibrational energy (Hartree): 0.171526
Internal energy at 0 K (Hartree): -399.309792
Internal energy at 298.15 K (Hartree): -399.29994
Enthalpy at 298.15 K (Hartree): -399.298996
Free energy at 298.15 K (Hartree): -399.344804
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1866.571956166
Atomization energy at 298.15 K (kcal/mol): -1878.164557432
Atomization enthalpy at 298.15 K (kcal/mol): -1889.426461455
Atomization free energy at 298.15 K (kcal/mol): -1731.933625126