Molecule SMILES: Cc1c(nc(o1)O)OC
Rotational constants A, B, C (GHz): 2.32097, 1.49017, 0.91796
Dipole moment mu (Debye): 1.2412
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1228.8301
Zero-point vibrational energy (Hartree): 0.123294
Internal energy at 0 K (Hartree): -475.056949
Internal energy at 298.15 K (Hartree): -475.047916
Enthalpy at 298.15 K (Hartree): -475.046972
Free energy at 298.15 K (Hartree): -475.09152
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1596.1193422201
Atomization energy at 298.15 K (kcal/mol): -1604.671034872
Atomization enthalpy at 298.15 K (kcal/mol): -1613.560954875
Atomization free energy at 298.15 K (kcal/mol): -1487.794346077