Molecule SMILES: OC1=NOC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.13568, 1.54898, 1.03681
Dipole moment mu (Debye): 3.3412
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1032.1747
Zero-point vibrational energy (Hartree): 0.076921
Internal energy at 0 K (Hartree): -505.910675
Internal energy at 298.15 K (Hartree): -505.903197
Enthalpy at 298.15 K (Hartree): -505.902253
Free energy at 298.15 K (Hartree): -505.943816
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1207.4653679801
Atomization energy at 298.15 K (kcal/mol): -1213.437371133
Atomization enthalpy at 298.15 K (kcal/mol): -1219.955307116
Atomization free energy at 298.15 K (kcal/mol): -1124.368743673