Molecule SMILES: c1c(c(c[nH]c1=O)N)O
Rotational constants A, B, C (GHz): 3.20205, 1.36399, 0.95763
Dipole moment mu (Debye): 4.3006
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1140.2726
Zero-point vibrational energy (Hartree): 0.11469
Internal energy at 0 K (Hartree): -454.013579
Internal energy at 298.15 K (Hartree): -454.005683
Enthalpy at 298.15 K (Hartree): -454.004739
Free energy at 298.15 K (Hartree): -454.045679
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1556.975958309
Atomization energy at 298.15 K (kcal/mol): -1565.35257595
Atomization enthalpy at 298.15 K (kcal/mol): -1573.649499948
Atomization free energy at 298.15 K (kcal/mol): -1453.733785066