Molecule SMILES: c1c(=O)c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 3.20887, 1.34974, 0.95194
Dipole moment mu (Debye): 7.5087
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1151.0525
Zero-point vibrational energy (Hartree): 0.114294
Internal energy at 0 K (Hartree): -453.994015
Internal energy at 298.15 K (Hartree): -453.985963
Enthalpy at 298.15 K (Hartree): -453.985019
Free energy at 298.15 K (Hartree): -454.026175
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1544.699372233
Atomization energy at 298.15 K (kcal/mol): -1552.97809847
Atomization enthalpy at 298.15 K (kcal/mol): -1561.2750224681
Atomization free energy at 298.15 K (kcal/mol): -1441.49484953