Molecule SMILES: O=C1NC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.27499, 1.37188, 0.96771
Dipole moment mu (Debye): 4.1444
Isotropic polarizability alpha (Bohr^3): 62.87
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.108
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1057.586
Zero-point vibrational energy (Hartree): 0.053746
Internal energy at 0 K (Hartree): -504.777884
Internal energy at 298.15 K (Hartree): -504.770598
Enthalpy at 298.15 K (Hartree): -504.769654
Free energy at 298.15 K (Hartree): -504.810153
Heat capacity at 298.15 K (cal/mol K): 25.478
Atomization energy at 0 K (kcal/mol): -1124.480440275
Atomization energy at 298.15 K (kcal/mol): -1128.795819668
Atomization enthalpy at 298.15 K (kcal/mol): -1134.1277636411
Atomization free energy at 298.15 K (kcal/mol): -1054.2075898921