Molecule SMILES: Cc1c(nc(o1)O)CO
Rotational constants A, B, C (GHz): 3.1738, 1.19238, 0.8906
Dipole moment mu (Debye): 0.8655
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1247.4437
Zero-point vibrational energy (Hartree): 0.124118
Internal energy at 0 K (Hartree): -475.062007
Internal energy at 298.15 K (Hartree): -475.053309
Enthalpy at 298.15 K (Hartree): -475.052365
Free energy at 298.15 K (Hartree): -475.095574
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1599.2932827421
Atomization energy at 298.15 K (kcal/mol): -1608.055190909
Atomization enthalpy at 298.15 K (kcal/mol): -1616.9451109121
Atomization free energy at 298.15 K (kcal/mol): -1490.3382675631