Molecule SMILES: c1cc(n(c1O)C=O)O
Rotational constants A, B, C (GHz): 2.48494, 1.79673, 1.04276
Dipole moment mu (Debye): 3.7666
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1046.037
Zero-point vibrational energy (Hartree): 0.100856
Internal energy at 0 K (Hartree): -473.871972
Internal energy at 298.15 K (Hartree): -473.86404
Enthalpy at 298.15 K (Hartree): -473.863096
Free energy at 298.15 K (Hartree): -473.904389
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1480.3872298411
Atomization energy at 298.15 K (kcal/mol): -1487.8527044141
Atomization enthalpy at 298.15 K (kcal/mol): -1495.556632407
Atomization free energy at 298.15 K (kcal/mol): -1384.081541084