Molecule SMILES: OC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.23359, 2.04838, 1.38046
Dipole moment mu (Debye): 4.7643
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 796.2975
Zero-point vibrational energy (Hartree): 0.07408
Internal energy at 0 K (Hartree): -430.760003
Internal energy at 298.15 K (Hartree): -430.753921
Enthalpy at 298.15 K (Hartree): -430.752977
Free energy at 298.15 K (Hartree): -430.790489
Heat capacity at 298.15 K (cal/mol K): 22.515
Atomization energy at 0 K (kcal/mol): -1153.441235643
Atomization energy at 298.15 K (kcal/mol): -1159.400688616
Atomization enthalpy at 298.15 K (kcal/mol): -1165.326256103
Atomization free energy at 298.15 K (kcal/mol): -1078.061717018