Molecule SMILES: N=C1N=NOC(C=O)=N1
Rotational constants A, B, C (GHz): 2.0796, 0.91532, 0.64715
Dipole moment mu (Debye): 3.7442
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.1047
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1552.8181
Zero-point vibrational energy (Hartree): 0.058088
Internal energy at 0 K (Hartree): -484.918598
Internal energy at 298.15 K (Hartree): -484.907347
Enthalpy at 298.15 K (Hartree): -484.906403
Free energy at 298.15 K (Hartree): -484.960417
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1200.508803206
Atomization energy at 298.15 K (kcal/mol): -1203.224662158
Atomization enthalpy at 298.15 K (kcal/mol): -1209.149602136
Atomization free energy at 298.15 K (kcal/mol): -1129.49109964