Molecule SMILES: CC1=CC2(C)OCC1O2
Rotational constants A, B, C (GHz): 3.0337, 1.54662, 1.32416
Dipole moment mu (Debye): 1.8405
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1049.5553
Zero-point vibrational energy (Hartree): 0.159005
Internal energy at 0 K (Hartree): -423.034392
Internal energy at 298.15 K (Hartree): -423.026326
Enthalpy at 298.15 K (Hartree): -423.025382
Free energy at 298.15 K (Hartree): -423.066489
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1866.9020259001
Atomization energy at 298.15 K (kcal/mol): -1878.727433005
Atomization enthalpy at 298.15 K (kcal/mol): -1889.396341023
Atomization free energy at 298.15 K (kcal/mol): -1737.532260424