Molecule SMILES: c1c(=O)cc([nH]c1N)O
Rotational constants A, B, C (GHz): 1.93598, 1.83253, 0.94315
Dipole moment mu (Debye): 6.0679
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1156.2788
Zero-point vibrational energy (Hartree): 0.114393
Internal energy at 0 K (Hartree): -454.008022
Internal energy at 298.15 K (Hartree): -454.000066
Enthalpy at 298.15 K (Hartree): -453.999122
Free energy at 298.15 K (Hartree): -454.04014
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1553.488890796
Atomization energy at 298.15 K (kcal/mol): -1561.827857897
Atomization enthalpy at 298.15 K (kcal/mol): -1570.124781895
Atomization free energy at 298.15 K (kcal/mol): -1450.258012715