Molecule SMILES: CCN=C1CN=C(N1)C
Rotational constants A, B, C (GHz): 3.55341, 0.9377, 0.79333
Dipole moment mu (Debye): 3.3892
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1506.0649
Zero-point vibrational energy (Hartree): 0.170495
Internal energy at 0 K (Hartree): -399.367184
Internal energy at 298.15 K (Hartree): -399.357416
Enthalpy at 298.15 K (Hartree): -399.356472
Free energy at 298.15 K (Hartree): -399.403367
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1902.585952694
Atomization energy at 298.15 K (kcal/mol): -1914.231264716
Atomization enthalpy at 298.15 K (kcal/mol): -1925.493168739
Atomization free energy at 298.15 K (kcal/mol): -1768.682434693