Molecule SMILES: N=C1ON=NC=NC1=O
Rotational constants A, B, C (GHz): 2.65095, 1.92339, 1.29927
Dipole moment mu (Debye): 3.5948
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.131
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 894.9756
Zero-point vibrational energy (Hartree): 0.063623
Internal energy at 0 K (Hartree): -484.793575
Internal energy at 298.15 K (Hartree): -484.78625
Enthalpy at 298.15 K (Hartree): -484.785305
Free energy at 298.15 K (Hartree): -484.825669
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1122.055745499
Atomization energy at 298.15 K (kcal/mol): -1127.235204785
Atomization enthalpy at 298.15 K (kcal/mol): -1133.159517254
Atomization free energy at 298.15 K (kcal/mol): -1044.935516908