Molecule SMILES: CN=C1N=NON=C1N
Rotational constants A, B, C (GHz): 2.65453, 1.63264, 1.01772
Dipole moment mu (Debye): 3.7056
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1092.7593
Zero-point vibrational energy (Hartree): 0.099208
Internal energy at 0 K (Hartree): -466.095096
Internal energy at 298.15 K (Hartree): -466.086687
Enthalpy at 298.15 K (Hartree): -466.085743
Free energy at 298.15 K (Hartree): -466.128369
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1298.649328279
Atomization energy at 298.15 K (kcal/mol): -1305.814226041
Atomization enthalpy at 298.15 K (kcal/mol): -1313.518154034
Atomization free energy at 298.15 K (kcal/mol): -1202.160406894