Molecule SMILES: Cc1cnc(nc1O)O
Rotational constants A, B, C (GHz): 3.19276, 1.42467, 0.99112
Dipole moment mu (Debye): 2.6758
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1125.2191
Zero-point vibrational energy (Hartree): 0.114442
Internal energy at 0 K (Hartree): -454.034979
Internal energy at 298.15 K (Hartree): -454.027272
Enthalpy at 298.15 K (Hartree): -454.026328
Free energy at 298.15 K (Hartree): -454.067208
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1570.4046509091
Atomization energy at 298.15 K (kcal/mol): -1578.899867751
Atomization enthalpy at 298.15 K (kcal/mol): -1587.196791749
Atomization free energy at 298.15 K (kcal/mol): -1467.243426327