Molecule SMILES: CN1C(=N)ON=CC1=N
Rotational constants A, B, C (GHz): 2.35635, 2.02979, 1.09792
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1029.3809
Zero-point vibrational energy (Hartree): 0.113488
Internal energy at 0 K (Hartree): -450.108643
Internal energy at 298.15 K (Hartree): -450.100615
Enthalpy at 298.15 K (Hartree): -450.099671
Free energy at 298.15 K (Hartree): -450.141944
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1455.754364046
Atomization energy at 298.15 K (kcal/mol): -1464.04752299
Atomization enthalpy at 298.15 K (kcal/mol): -1472.344446988
Atomization free energy at 298.15 K (kcal/mol): -1352.905638946