Molecule SMILES: Cc1ccc(nc1)OC
Rotational constants A, B, C (GHz): 4.83192, 1.03138, 0.85906
Dipole moment mu (Debye): 0.9309
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1351.254
Zero-point vibrational energy (Hartree): 0.148549
Internal energy at 0 K (Hartree): -402.018687
Internal energy at 298.15 K (Hartree): -402.010093
Enthalpy at 298.15 K (Hartree): -402.009149
Free energy at 298.15 K (Hartree): -402.052268
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1845.118678474
Atomization energy at 298.15 K (kcal/mol): -1855.724208083
Atomization enthalpy at 298.15 K (kcal/mol): -1865.800120096
Atomization free energy at 298.15 K (kcal/mol): -1723.3135339931