Molecule SMILES: CC1=CC2OC1C(=N)O2
Rotational constants A, B, C (GHz): 2.53235, 1.87403, 1.40919
Dipole moment mu (Debye): 2.6737
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 954.48
Zero-point vibrational energy (Hartree): 0.125596
Internal energy at 0 K (Hartree): -437.890433
Internal energy at 298.15 K (Hartree): -437.883309
Enthalpy at 298.15 K (Hartree): -437.882365
Free energy at 298.15 K (Hartree): -437.921942
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1628.3049063391
Atomization energy at 298.15 K (kcal/mol): -1638.055141181
Atomization enthalpy at 298.15 K (kcal/mol): -1646.945061184
Atomization free energy at 298.15 K (kcal/mol): -1518.3145013101