Molecule SMILES: c1cc([nH]c1C(=O)N)O
Rotational constants A, B, C (GHz): 4.0542, 1.07496, 0.85726
Dipole moment mu (Debye): 4.4821
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1257.7144
Zero-point vibrational energy (Hartree): 0.114125
Internal energy at 0 K (Hartree): -454.014868
Internal energy at 298.15 K (Hartree): -454.006693
Enthalpy at 298.15 K (Hartree): -454.005749
Free energy at 298.15 K (Hartree): -454.047595
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1557.78481741
Atomization energy at 298.15 K (kcal/mol): -1565.98636004
Atomization enthalpy at 298.15 K (kcal/mol): -1574.283284038
Atomization free energy at 298.15 K (kcal/mol): -1454.93609231