Molecule SMILES: Cc1cc(n(c1)C=O)O
Rotational constants A, B, C (GHz): 3.82206, 1.20122, 0.91917
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1221.6852
Zero-point vibrational energy (Hartree): 0.124363
Internal energy at 0 K (Hartree): -437.951645
Internal energy at 298.15 K (Hartree): -437.943487
Enthalpy at 298.15 K (Hartree): -437.942543
Free energy at 298.15 K (Hartree): -437.984269
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1666.715987247
Atomization energy at 298.15 K (kcal/mol): -1675.817377783
Atomization enthalpy at 298.15 K (kcal/mol): -1684.707297786
Atomization free energy at 298.15 K (kcal/mol): -1557.425254753