Molecule SMILES: c1cc(n(c1N)C=O)O
Rotational constants A, B, C (GHz): 2.47459, 1.77212, 1.03839
Dipole moment mu (Debye): 3.8469
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1071.1867
Zero-point vibrational energy (Hartree): 0.113517
Internal energy at 0 K (Hartree): -453.9962
Internal energy at 298.15 K (Hartree): -453.98808
Enthalpy at 298.15 K (Hartree): -453.987136
Free energy at 298.15 K (Hartree): -454.02929
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1546.070479398
Atomization energy at 298.15 K (kcal/mol): -1554.3065350231
Atomization enthalpy at 298.15 K (kcal/mol): -1562.603459021
Atomization free energy at 298.15 K (kcal/mol): -1443.449540065