Molecule SMILES: c1cc(n(c1)C=O)O
Rotational constants A, B, C (GHz): 3.47689, 2.07142, 1.29807
Dipole moment mu (Debye): 3.7636
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 859.6332
Zero-point vibrational energy (Hartree): 0.096208
Internal energy at 0 K (Hartree): -398.64956
Internal energy at 298.15 K (Hartree): -398.642622
Enthalpy at 298.15 K (Hartree): -398.641678
Free energy at 298.15 K (Hartree): -398.680651
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1381.3456018441
Atomization energy at 298.15 K (kcal/mol): -1388.5462676191
Atomization enthalpy at 298.15 K (kcal/mol): -1395.657827116
Atomization free energy at 298.15 K (kcal/mol): -1293.5909782301