Molecule SMILES: c1c(c[nH]c1C(=O)N)O
Rotational constants A, B, C (GHz): 4.32786, 1.02564, 0.83744
Dipole moment mu (Debye): 3.1272
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1284.2321
Zero-point vibrational energy (Hartree): 0.114025
Internal energy at 0 K (Hartree): -454.009803
Internal energy at 298.15 K (Hartree): -454.00156
Enthalpy at 298.15 K (Hartree): -454.000615
Free energy at 298.15 K (Hartree): -454.042611
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1554.606484325
Atomization energy at 298.15 K (kcal/mol): -1562.765356343
Atomization enthalpy at 298.15 K (kcal/mol): -1571.061652832
Atomization free energy at 298.15 K (kcal/mol): -1451.8085874541