Molecule SMILES: Cc1cc(c(o1)O)OC
Rotational constants A, B, C (GHz): 3.39816, 1.1884, 0.89236
Dipole moment mu (Debye): 1.4519
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1285.5102
Zero-point vibrational energy (Hartree): 0.133784
Internal energy at 0 K (Hartree): -458.978043
Internal energy at 298.15 K (Hartree): -458.968613
Enthalpy at 298.15 K (Hartree): -458.967668
Free energy at 298.15 K (Hartree): -459.012761
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1695.2092884101
Atomization energy at 298.15 K (kcal/mol): -1704.4010402421
Atomization enthalpy at 298.15 K (kcal/mol): -1713.8833287411
Atomization free energy at 298.15 K (kcal/mol): -1580.599162123