Molecule SMILES: OC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.26619, 1.36359, 0.90189
Dipole moment mu (Debye): 2.0402
Isotropic polarizability alpha (Bohr^3): 55.46
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1167.463
Zero-point vibrational energy (Hartree): 0.06638
Internal energy at 0 K (Hartree): -430.781724
Internal energy at 298.15 K (Hartree): -430.771736
Enthalpy at 298.15 K (Hartree): -430.770792
Free energy at 298.15 K (Hartree): -430.821326
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1167.071358632
Atomization energy at 298.15 K (kcal/mol): -1170.579761451
Atomization enthalpy at 298.15 K (kcal/mol): -1176.505328938
Atomization free energy at 298.15 K (kcal/mol): -1097.4122120511