Molecule SMILES: N=C1ON=NOC1=O
Rotational constants A, B, C (GHz): 3.38293, 2.57368, 1.46166
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 49.95
HOMO energy (Hartree): -0.3165
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 732.6491
Zero-point vibrational energy (Hartree): 0.046269
Internal energy at 0 K (Hartree): -466.569063
Internal energy at 298.15 K (Hartree): -466.562679
Enthalpy at 298.15 K (Hartree): -466.561735
Free energy at 298.15 K (Hartree): -466.600591
Heat capacity at 298.15 K (cal/mol K): 22.069
Atomization energy at 0 K (kcal/mol): -897.291434334
Atomization energy at 298.15 K (kcal/mol): -901.283646592
Atomization enthalpy at 298.15 K (kcal/mol): -906.023222069
Atomization free energy at 298.15 K (kcal/mol): -835.680718187