Molecule SMILES: c1c(c[nH]c(=O)c1N)O
Rotational constants A, B, C (GHz): 3.17724, 1.37052, 0.95813
Dipole moment mu (Debye): 2.9274
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1139.5314
Zero-point vibrational energy (Hartree): 0.114598
Internal energy at 0 K (Hartree): -454.015211
Internal energy at 298.15 K (Hartree): -454.007381
Enthalpy at 298.15 K (Hartree): -454.006437
Free energy at 298.15 K (Hartree): -454.047058
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1558.0000529971
Atomization energy at 298.15 K (kcal/mol): -1566.418086232
Atomization enthalpy at 298.15 K (kcal/mol): -1574.71501023
Atomization free energy at 298.15 K (kcal/mol): -1454.599119977