Molecule SMILES: c1c(c(n[nH]1)O)NC=O
Rotational constants A, B, C (GHz): 3.23862, 1.27784, 0.9163
Dipole moment mu (Debye): 1.9498
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1165.7064
Zero-point vibrational energy (Hartree): 0.102762
Internal energy at 0 K (Hartree): -470.04799
Internal energy at 298.15 K (Hartree): -470.040044
Enthalpy at 298.15 K (Hartree): -470.0391
Free energy at 298.15 K (Hartree): -470.080786
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1429.964999164
Atomization energy at 298.15 K (kcal/mol): -1437.4210611021
Atomization enthalpy at 298.15 K (kcal/mol): -1445.124989095
Atomization free energy at 298.15 K (kcal/mol): -1333.536946152