Molecule SMILES: c1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 7.22458, 2.20437, 1.6968
Dipole moment mu (Debye): 5.6891
Isotropic polarizability alpha (Bohr^3): 48.4
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 668.2968
Zero-point vibrational energy (Hartree): 0.079953
Internal energy at 0 K (Hartree): -376.617653
Internal energy at 298.15 K (Hartree): -376.611591
Enthalpy at 298.15 K (Hartree): -376.610647
Free energy at 298.15 K (Hartree): -376.647296
Heat capacity at 298.15 K (cal/mol K): 22.423
Atomization energy at 0 K (kcal/mol): -1116.5675517851
Atomization energy at 298.15 K (kcal/mol): -1122.539554938
Atomization enthalpy at 298.15 K (kcal/mol): -1128.465749934
Atomization free energy at 298.15 K (kcal/mol): -1043.408787511