Molecule SMILES: c1c(=O)c(c(on1)N)O
Rotational constants A, B, C (GHz): 2.39558, 1.92878, 1.06922
Dipole moment mu (Debye): 3.4728
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1012.8045
Zero-point vibrational energy (Hartree): 0.089323
Internal energy at 0 K (Hartree): -489.88237
Internal energy at 298.15 K (Hartree): -489.874748
Enthalpy at 298.15 K (Hartree): -489.873803
Free energy at 298.15 K (Hartree): -489.914264
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1338.307897079
Atomization energy at 298.15 K (kcal/mol): -1345.078719189
Atomization enthalpy at 298.15 K (kcal/mol): -1352.189023668
Atomization free energy at 298.15 K (kcal/mol): -1248.051395082