Molecule SMILES: Cc1c(cc(o1)OC)O
Rotational constants A, B, C (GHz): 3.2862, 1.16456, 0.86924
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1302.2558
Zero-point vibrational energy (Hartree): 0.133723
Internal energy at 0 K (Hartree): -458.982216
Internal energy at 298.15 K (Hartree): -458.972548
Enthalpy at 298.15 K (Hartree): -458.971604
Free energy at 298.15 K (Hartree): -459.0175
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1697.8278834671
Atomization energy at 298.15 K (kcal/mol): -1706.870288157
Atomization enthalpy at 298.15 K (kcal/mol): -1716.353204165
Atomization free energy at 298.15 K (kcal/mol): -1583.572927274