Molecule SMILES: CC1=CC(CO)C2OC12
Rotational constants A, B, C (GHz): 2.77153, 1.24833, 0.96101
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1258.0353
Zero-point vibrational energy (Hartree): 0.158772
Internal energy at 0 K (Hartree): -423.011019
Internal energy at 298.15 K (Hartree): -423.00226
Enthalpy at 298.15 K (Hartree): -423.001316
Free energy at 298.15 K (Hartree): -423.04452
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1852.235258043
Atomization energy at 298.15 K (kcal/mol): -1863.625801411
Atomization enthalpy at 298.15 K (kcal/mol): -1874.294709429
Atomization free energy at 298.15 K (kcal/mol): -1723.746515203