Molecule SMILES: Cc1cc(c[nH]1)OC
Rotational constants A, B, C (GHz): 6.58371, 1.23492, 1.05366
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1122.4876
Zero-point vibrational energy (Hartree): 0.142098
Internal energy at 0 K (Hartree): -363.891492
Internal energy at 298.15 K (Hartree): -363.883098
Enthalpy at 298.15 K (Hartree): -363.882154
Free energy at 298.15 K (Hartree): -363.9244
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1669.1507221671
Atomization energy at 298.15 K (kcal/mol): -1678.992573323
Atomization enthalpy at 298.15 K (kcal/mol): -1688.47611684
Atomization free energy at 298.15 K (kcal/mol): -1556.050382534