Molecule SMILES: c1c(c(=O)onc1N)O
Rotational constants A, B, C (GHz): 3.29419, 1.42865, 0.99765
Dipole moment mu (Debye): 4.5154
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1080.3776
Zero-point vibrational energy (Hartree): 0.090026
Internal energy at 0 K (Hartree): -489.901101
Internal energy at 298.15 K (Hartree): -489.893754
Enthalpy at 298.15 K (Hartree): -489.89281
Free energy at 298.15 K (Hartree): -489.932794
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1350.061768158
Atomization energy at 298.15 K (kcal/mol): -1357.005155243
Atomization enthalpy at 298.15 K (kcal/mol): -1364.116087231
Atomization free energy at 298.15 K (kcal/mol): -1259.679136852