Molecule SMILES: CC(C)OC1C2CC1O2
Rotational constants A, B, C (GHz): 3.8824, 0.95325, 0.89259
Dipole moment mu (Debye): 2.0109
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1401.0482
Zero-point vibrational energy (Hartree): 0.180503
Internal energy at 0 K (Hartree): -424.152409
Internal energy at 298.15 K (Hartree): -424.143319
Enthalpy at 298.15 K (Hartree): -424.142374
Free energy at 298.15 K (Hartree): -424.186985
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -1940.616135639
Atomization energy at 298.15 K (kcal/mol): -1953.5760790161
Atomization enthalpy at 298.15 K (kcal/mol): -1965.430351535
Atomization free energy at 298.15 K (kcal/mol): -1799.431003202