Molecule SMILES: C(=O)c1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.40871, 1.22971, 0.90733
Dipole moment mu (Debye): 5.0617
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1184.6373
Zero-point vibrational energy (Hartree): 0.101221
Internal energy at 0 K (Hartree): -470.017599
Internal energy at 298.15 K (Hartree): -470.008932
Enthalpy at 298.15 K (Hartree): -470.007988
Free energy at 298.15 K (Hartree): -470.0513
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1410.8943731451
Atomization energy at 298.15 K (kcal/mol): -1417.8980010941
Atomization enthalpy at 298.15 K (kcal/mol): -1425.601929087
Atomization free energy at 298.15 K (kcal/mol): -1315.0342157781