Molecule SMILES: CC1=CC(=N)N=C(O)O1
Rotational constants A, B, C (GHz): 2.07545, 1.85527, 0.98558
Dipole moment mu (Debye): 2.9294
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1137.3289
Zero-point vibrational energy (Hartree): 0.113801
Internal energy at 0 K (Hartree): -454.000137
Internal energy at 298.15 K (Hartree): -453.992376
Enthalpy at 298.15 K (Hartree): -453.991432
Free energy at 298.15 K (Hartree): -454.03248
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1548.540982331
Atomization energy at 298.15 K (kcal/mol): -1557.002313687
Atomization enthalpy at 298.15 K (kcal/mol): -1565.299237685
Atomization free energy at 298.15 K (kcal/mol): -1445.4512937751