Molecule SMILES: Cn1ccc(c1)OC
Rotational constants A, B, C (GHz): 6.55911, 1.26017, 1.07155
Dipole moment mu (Debye): 1.5727
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1105.6305
Zero-point vibrational energy (Hartree): 0.142279
Internal energy at 0 K (Hartree): -363.880521
Internal energy at 298.15 K (Hartree): -363.872228
Enthalpy at 298.15 K (Hartree): -363.871284
Free energy at 298.15 K (Hartree): -363.913883
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1662.266320928
Atomization energy at 298.15 K (kcal/mol): -1672.171550493
Atomization enthalpy at 298.15 K (kcal/mol): -1681.65509401
Atomization free energy at 298.15 K (kcal/mol): -1549.450870381