Molecule SMILES: N=C1NN=C(NC=O)O1
Rotational constants A, B, C (GHz): 5.87731, 0.98185, 0.84177
Dipole moment mu (Debye): 3.6667
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1255.3105
Zero-point vibrational energy (Hartree): 0.089693
Internal energy at 0 K (Hartree): -486.087407
Internal energy at 298.15 K (Hartree): -486.079413
Enthalpy at 298.15 K (Hartree): -486.078469
Free energy at 298.15 K (Hartree): -486.120873
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1306.095350073
Atomization energy at 298.15 K (kcal/mol): -1312.632111326
Atomization enthalpy at 298.15 K (kcal/mol): -1319.743043314
Atomization free energy at 298.15 K (kcal/mol): -1216.465102058