Molecule SMILES: C(=O)c1c(c([nH]n1)O)N
Rotational constants A, B, C (GHz): 3.3426, 1.23735, 0.90743
Dipole moment mu (Debye): 4.9183
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1177.8816
Zero-point vibrational energy (Hartree): 0.102096
Internal energy at 0 K (Hartree): -470.020265
Internal energy at 298.15 K (Hartree): -470.012087
Enthalpy at 298.15 K (Hartree): -470.011143
Free energy at 298.15 K (Hartree): -470.053048
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1412.567312139
Atomization energy at 298.15 K (kcal/mol): -1419.877791989
Atomization enthalpy at 298.15 K (kcal/mol): -1427.581719982
Atomization free energy at 298.15 K (kcal/mol): -1316.13110151