Molecule SMILES: Cc1cccc(n1)OC
Rotational constants A, B, C (GHz): 2.70711, 1.42077, 0.94268
Dipole moment mu (Debye): 0.593
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1239.8556
Zero-point vibrational energy (Hartree): 0.148487
Internal energy at 0 K (Hartree): -402.021819
Internal energy at 298.15 K (Hartree): -402.013279
Enthalpy at 298.15 K (Hartree): -402.012335
Free energy at 298.15 K (Hartree): -402.055256
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1847.0840366621
Atomization energy at 298.15 K (kcal/mol): -1857.7234517571
Atomization enthalpy at 298.15 K (kcal/mol): -1867.79936377
Atomization free energy at 298.15 K (kcal/mol): -1725.1885308851