Molecule SMILES: CCN=C1CN=CN1C
Rotational constants A, B, C (GHz): 3.11075, 1.06762, 0.81081
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1441.1262
Zero-point vibrational energy (Hartree): 0.170862
Internal energy at 0 K (Hartree): -399.356654
Internal energy at 298.15 K (Hartree): -399.34699
Enthalpy at 298.15 K (Hartree): -399.346045
Free energy at 298.15 K (Hartree): -399.392486
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1895.978282924
Atomization energy at 298.15 K (kcal/mol): -1907.688855882
Atomization enthalpy at 298.15 K (kcal/mol): -1918.950132396
Atomization free energy at 298.15 K (kcal/mol): -1761.854509264