Molecule SMILES: Cc1cc([nH]c1O)OC
Rotational constants A, B, C (GHz): 3.31851, 1.09566, 0.83231
Dipole moment mu (Debye): 0.4426
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1599
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1367.7075
Zero-point vibrational energy (Hartree): 0.145914
Internal energy at 0 K (Hartree): -439.109381
Internal energy at 298.15 K (Hartree): -439.099337
Enthalpy at 298.15 K (Hartree): -439.098392
Free energy at 298.15 K (Hartree): -439.144661
Heat capacity at 298.15 K (cal/mol K): 35.394
Atomization energy at 0 K (kcal/mol): -1765.3541269571
Atomization energy at 298.15 K (kcal/mol): -1775.0491410071
Atomization enthalpy at 298.15 K (kcal/mol): -1785.124425511
Atomization free energy at 298.15 K (kcal/mol): -1644.359096595