Molecule SMILES: N=C1OC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.26918, 1.5229, 1.1471
Dipole moment mu (Debye): 3.954
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1003.8699
Zero-point vibrational energy (Hartree): 0.090631
Internal energy at 0 K (Hartree): -448.927229
Internal energy at 298.15 K (Hartree): -448.920028
Enthalpy at 298.15 K (Hartree): -448.919083
Free energy at 298.15 K (Hartree): -448.959725
Heat capacity at 298.15 K (cal/mol K): 26.303
Atomization energy at 0 K (kcal/mol): -1342.258066234
Atomization energy at 298.15 K (kcal/mol): -1349.293069633
Atomization enthalpy at 298.15 K (kcal/mol): -1356.403374112
Atomization free energy at 298.15 K (kcal/mol): -1252.275158161