Molecule SMILES: Cc1cc(c([nH]1)C)OC
Rotational constants A, B, C (GHz): 2.34448, 1.33399, 0.86404
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1373.0308
Zero-point vibrational energy (Hartree): 0.169585
Internal energy at 0 K (Hartree): -403.186055
Internal energy at 298.15 K (Hartree): -403.17581
Enthalpy at 298.15 K (Hartree): -403.174866
Free energy at 298.15 K (Hartree): -403.221839
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1949.8009848721
Atomization energy at 298.15 K (kcal/mol): -1961.14760261
Atomization enthalpy at 298.15 K (kcal/mol): -1972.409506633
Atomization free energy at 298.15 K (kcal/mol): -1816.007280946