Molecule SMILES: CCN=CN1CC1C#N
Rotational constants A, B, C (GHz): 2.69053, 1.01649, 0.8257
Dipole moment mu (Debye): 2.3135
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1430.3456
Zero-point vibrational energy (Hartree): 0.146717
Internal energy at 0 K (Hartree): -398.109852
Internal energy at 298.15 K (Hartree): -398.100559
Enthalpy at 298.15 K (Hartree): -398.099615
Free energy at 298.15 K (Hartree): -398.144798
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1741.45042662
Atomization energy at 298.15 K (kcal/mol): -1751.616699929
Atomization enthalpy at 298.15 K (kcal/mol): -1761.692611942
Atomization free energy at 298.15 K (kcal/mol): -1620.141641758