Molecule SMILES: C(=O)c1c([nH]c(n1)N)O
Rotational constants A, B, C (GHz): 2.51672, 1.39597, 0.89953
Dipole moment mu (Debye): 6.2415
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1194.1576
Zero-point vibrational energy (Hartree): 0.10162
Internal energy at 0 K (Hartree): -470.05095
Internal energy at 298.15 K (Hartree): -470.042757
Enthalpy at 298.15 K (Hartree): -470.041812
Free energy at 298.15 K (Hartree): -470.083588
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1431.822425804
Atomization energy at 298.15 K (kcal/mol): -1439.123493019
Atomization enthalpy at 298.15 K (kcal/mol): -1446.826793503
Atomization free energy at 298.15 K (kcal/mol): -1335.29522637