Molecule SMILES: NC1=C(O)ON=NC1=N
Rotational constants A, B, C (GHz): 2.46515, 1.54289, 0.9495
Dipole moment mu (Debye): 1.4315
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.0784
Electronic spatial extent r2 (Bohr^2): 1120.0818
Zero-point vibrational energy (Hartree): 0.085673
Internal energy at 0 K (Hartree): -486.037965
Internal energy at 298.15 K (Hartree): -486.028696
Enthalpy at 298.15 K (Hartree): -486.027752
Free energy at 298.15 K (Hartree): -486.071978
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1275.070050095
Atomization energy at 298.15 K (kcal/mol): -1280.806737373
Atomization enthalpy at 298.15 K (kcal/mol): -1287.9176693611
Atomization free energy at 298.15 K (kcal/mol): -1185.783049503