Molecule SMILES: OC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 4.22211, 2.06955, 1.3888
Dipole moment mu (Debye): 3.0724
Isotropic polarizability alpha (Bohr^3): 53.93
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.1159
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 780.3645
Zero-point vibrational energy (Hartree): 0.060159
Internal energy at 0 K (Hartree): -446.731116
Internal energy at 298.15 K (Hartree): -446.72487
Enthalpy at 298.15 K (Hartree): -446.723926
Free energy at 298.15 K (Hartree): -446.762104
Heat capacity at 298.15 K (cal/mol K): 22.59
Atomization energy at 0 K (kcal/mol): -986.710211816
Atomization energy at 298.15 K (kcal/mol): -991.67757306
Atomization enthalpy at 298.15 K (kcal/mol): -997.010144542
Atomization free energy at 298.15 K (kcal/mol): -918.023076676