Molecule SMILES: c1c(cc(nc1O)O)O
Rotational constants A, B, C (GHz): 2.00901, 1.8053, 0.95086
Dipole moment mu (Debye): 1.2863
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1129.288
Zero-point vibrational energy (Hartree): 0.102718
Internal energy at 0 K (Hartree): -473.91062
Internal energy at 298.15 K (Hartree): -473.903344
Enthalpy at 298.15 K (Hartree): -473.9024
Free energy at 298.15 K (Hartree): -473.942117
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1504.639197673
Atomization energy at 298.15 K (kcal/mol): -1512.5163181501
Atomization enthalpy at 298.15 K (kcal/mol): -1520.2202461431
Atomization free energy at 298.15 K (kcal/mol): -1407.756200636