Molecule SMILES: CNc1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 2.29724, 1.43616, 0.89943
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1239.3251
Zero-point vibrational energy (Hartree): 0.124628
Internal energy at 0 K (Hartree): -471.226893
Internal energy at 298.15 K (Hartree): -471.217773
Enthalpy at 298.15 K (Hartree): -471.216828
Free energy at 298.15 K (Hartree): -471.260782
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1541.8856218771
Atomization energy at 298.15 K (kcal/mol): -1550.382093737
Atomization enthalpy at 298.15 K (kcal/mol): -1559.2713862311
Atomization free energy at 298.15 K (kcal/mol): -1432.77247443