Molecule SMILES: OC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.43378, 1.30878, 0.87777
Dipole moment mu (Debye): 0.9469
Isotropic polarizability alpha (Bohr^3): 50.55
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1169.4585
Zero-point vibrational energy (Hartree): 0.055036
Internal energy at 0 K (Hartree): -446.856209
Internal energy at 298.15 K (Hartree): -446.846243
Enthalpy at 298.15 K (Hartree): -446.845299
Free energy at 298.15 K (Hartree): -446.896172
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1065.207195153
Atomization energy at 298.15 K (kcal/mol): -1067.840222917
Atomization enthalpy at 298.15 K (kcal/mol): -1073.172794399
Atomization free energy at 298.15 K (kcal/mol): -1002.151953288