Molecule SMILES: OC12CC3OC1C=CC23
Rotational constants A, B, C (GHz): 2.46956, 2.27284, 1.75921
Dipole moment mu (Debye): 0.9499
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 844.5735
Zero-point vibrational energy (Hartree): 0.137747
Internal energy at 0 K (Hartree): -421.798198
Internal energy at 298.15 K (Hartree): -421.791659
Enthalpy at 298.15 K (Hartree): -421.790715
Free energy at 298.15 K (Hartree): -421.82856
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1719.0307850681
Atomization energy at 298.15 K (kcal/mol): -1730.037292928
Atomization enthalpy at 298.15 K (kcal/mol): -1739.520208936
Atomization free energy at 298.15 K (kcal/mol): -1601.943253249