Molecule SMILES: c1cc(c(nc1)O)C=O
Rotational constants A, B, C (GHz): 3.30883, 1.53661, 1.04931
Dipole moment mu (Debye): 4.0617
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1047.4664
Zero-point vibrational energy (Hartree): 0.103358
Internal energy at 0 K (Hartree): -436.775147
Internal energy at 298.15 K (Hartree): -436.768409
Enthalpy at 298.15 K (Hartree): -436.767465
Free energy at 298.15 K (Hartree): -436.806317
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1556.304523679
Atomization energy at 298.15 K (kcal/mol): -1564.519871507
Atomization enthalpy at 298.15 K (kcal/mol): -1572.2237995
Atomization free energy at 298.15 K (kcal/mol): -1459.472354871