Molecule SMILES: Cc1c(nc(o1)OC)O
Rotational constants A, B, C (GHz): 3.31859, 1.19182, 0.88666
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1275.7278
Zero-point vibrational energy (Hartree): 0.123373
Internal energy at 0 K (Hartree): -475.059247
Internal energy at 298.15 K (Hartree): -475.050232
Enthalpy at 298.15 K (Hartree): -475.049288
Free energy at 298.15 K (Hartree): -475.093078
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1597.5613579021
Atomization energy at 298.15 K (kcal/mol): -1606.124345716
Atomization enthalpy at 298.15 K (kcal/mol): -1615.014265719
Atomization free energy at 298.15 K (kcal/mol): -1488.772005099