Molecule SMILES: c1c(c[nH]c1O)C(=O)N
Rotational constants A, B, C (GHz): 4.38885, 1.01503, 0.82902
Dipole moment mu (Debye): 4.0643
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1291.6057
Zero-point vibrational energy (Hartree): 0.113799
Internal energy at 0 K (Hartree): -454.013864
Internal energy at 298.15 K (Hartree): -454.005481
Enthalpy at 298.15 K (Hartree): -454.004537
Free energy at 298.15 K (Hartree): -454.046944
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1557.154798374
Atomization energy at 298.15 K (kcal/mol): -1565.225819132
Atomization enthalpy at 298.15 K (kcal/mol): -1573.52274313
Atomization free energy at 298.15 K (kcal/mol): -1454.527583951