Molecule SMILES: Cc1ncc(nn1)OC
Rotational constants A, B, C (GHz): 5.05494, 1.07814, 0.89856
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1273.1702
Zero-point vibrational energy (Hartree): 0.124061
Internal energy at 0 K (Hartree): -434.08408
Internal energy at 298.15 K (Hartree): -434.07569
Enthalpy at 298.15 K (Hartree): -434.074745
Free energy at 298.15 K (Hartree): -434.117481
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1588.945031823
Atomization energy at 298.15 K (kcal/mol): -1597.9002127621
Atomization enthalpy at 298.15 K (kcal/mol): -1606.789505256
Atomization free energy at 298.15 K (kcal/mol): -1479.781683656