Molecule SMILES: OC1=NC=NC(=O)O1
Rotational constants A, B, C (GHz): 4.31151, 1.64045, 1.18832
Dipole moment mu (Debye): 3.308
Isotropic polarizability alpha (Bohr^3): 53.26
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 883.6845
Zero-point vibrational energy (Hartree): 0.060514
Internal energy at 0 K (Hartree): -450.668952
Internal energy at 298.15 K (Hartree): -450.661901
Enthalpy at 298.15 K (Hartree): -450.660957
Free energy at 298.15 K (Hartree): -450.70164
Heat capacity at 298.15 K (cal/mol K): 23.542
Atomization energy at 0 K (kcal/mol): -1108.576852179
Atomization energy at 298.15 K (kcal/mol): -1113.039696187
Atomization enthalpy at 298.15 K (kcal/mol): -1118.372267669
Atomization free energy at 298.15 K (kcal/mol): -1041.316672505