Molecule SMILES: Cc1c(nc(o1)CO)O
Rotational constants A, B, C (GHz): 3.27571, 1.13741, 0.85345
Dipole moment mu (Debye): 1.5888
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1301.0109
Zero-point vibrational energy (Hartree): 0.122932
Internal energy at 0 K (Hartree): -475.059309
Internal energy at 298.15 K (Hartree): -475.049978
Enthalpy at 298.15 K (Hartree): -475.049034
Free energy at 298.15 K (Hartree): -475.094335
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1597.60026346
Atomization energy at 298.15 K (kcal/mol): -1605.9649584301
Atomization enthalpy at 298.15 K (kcal/mol): -1614.8548784331
Atomization free energy at 298.15 K (kcal/mol): -1489.5607839121