Molecule SMILES: CC(O)C1=COC=C1O
Rotational constants A, B, C (GHz): 2.51876, 1.41081, 0.96392
Dipole moment mu (Debye): 1.2447
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1190.2513
Zero-point vibrational energy (Hartree): 0.134942
Internal energy at 0 K (Hartree): -458.977819
Internal energy at 298.15 K (Hartree): -458.968893
Enthalpy at 298.15 K (Hartree): -458.967949
Free energy at 298.15 K (Hartree): -459.011479
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1695.0687263941
Atomization energy at 298.15 K (kcal/mol): -1704.576742762
Atomization enthalpy at 298.15 K (kcal/mol): -1714.05965877
Atomization free energy at 298.15 K (kcal/mol): -1579.7946955851