Molecule SMILES: c1c(c([nH]c(=O)n1)O)N
Rotational constants A, B, C (GHz): 3.1595, 1.42719, 0.98529
Dipole moment mu (Debye): 6.5524
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1101.3218
Zero-point vibrational energy (Hartree): 0.101863
Internal energy at 0 K (Hartree): -470.06037
Internal energy at 298.15 K (Hartree): -470.052038
Enthalpy at 298.15 K (Hartree): -470.051094
Free energy at 298.15 K (Hartree): -470.093594
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1437.733560584
Atomization energy at 298.15 K (kcal/mol): -1444.947404048
Atomization enthalpy at 298.15 K (kcal/mol): -1452.651332041
Atomization free energy at 298.15 K (kcal/mol): -1341.574081424