Molecule SMILES: NC1=NOC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.14404, 1.54784, 1.03911
Dipole moment mu (Debye): 4.2504
Isotropic polarizability alpha (Bohr^3): 61.65
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1035.3978
Zero-point vibrational energy (Hartree): 0.07696
Internal energy at 0 K (Hartree): -505.93341
Internal energy at 298.15 K (Hartree): -505.925753
Enthalpy at 298.15 K (Hartree): -505.924809
Free energy at 298.15 K (Hartree): -505.966377
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1221.731785095
Atomization energy at 298.15 K (kcal/mol): -1227.591464137
Atomization enthalpy at 298.15 K (kcal/mol): -1234.10940012
Atomization free energy at 298.15 K (kcal/mol): -1138.525974222