Molecule SMILES: CC1=CC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.24905, 1.39688, 0.98284
Dipole moment mu (Debye): 2.8732
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1156.2481
Zero-point vibrational energy (Hartree): 0.125005
Internal energy at 0 K (Hartree): -437.938445
Internal energy at 298.15 K (Hartree): -437.930571
Enthalpy at 298.15 K (Hartree): -437.929627
Free energy at 298.15 K (Hartree): -437.970656
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1658.4328684471
Atomization energy at 298.15 K (kcal/mol): -1667.712471539
Atomization enthalpy at 298.15 K (kcal/mol): -1676.602391542
Atomization free energy at 298.15 K (kcal/mol): -1548.8829747361