Molecule SMILES: c1cc([nH]c1C=O)O
Rotational constants A, B, C (GHz): 6.67247, 1.28136, 1.07494
Dipole moment mu (Debye): 5.1245
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1003.4623
Zero-point vibrational energy (Hartree): 0.096217
Internal energy at 0 K (Hartree): -398.650243
Internal energy at 298.15 K (Hartree): -398.643209
Enthalpy at 298.15 K (Hartree): -398.642265
Free energy at 298.15 K (Hartree): -398.681402
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1381.774190491
Atomization energy at 298.15 K (kcal/mol): -1388.9146154021
Atomization enthalpy at 298.15 K (kcal/mol): -1396.026174899
Atomization free energy at 298.15 K (kcal/mol): -1294.062237489