Molecule SMILES: NC1=CC(=N)N=C(O)O1
Rotational constants A, B, C (GHz): 2.10295, 1.88715, 0.99548
Dipole moment mu (Debye): 4.0138
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1099.502
Zero-point vibrational energy (Hartree): 0.103013
Internal energy at 0 K (Hartree): -470.051933
Internal energy at 298.15 K (Hartree): -470.044367
Enthalpy at 298.15 K (Hartree): -470.043423
Free energy at 298.15 K (Hartree): -470.083909
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1432.439267151
Atomization energy at 298.15 K (kcal/mol): -1440.133782509
Atomization enthalpy at 298.15 K (kcal/mol): -1447.837710502
Atomization free energy at 298.15 K (kcal/mol): -1335.496656759