Molecule SMILES: CC(O)C1CC2(C)OC12
Rotational constants A, B, C (GHz): 3.7505, 1.00887, 0.88799
Dipole moment mu (Debye): 3.0702
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1384.4861
Zero-point vibrational energy (Hartree): 0.180124
Internal energy at 0 K (Hartree): -424.19645
Internal energy at 298.15 K (Hartree): -424.186805
Enthalpy at 298.15 K (Hartree): -424.185861
Free energy at 298.15 K (Hartree): -424.230692
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1968.2522595081
Atomization energy at 298.15 K (kcal/mol): -1980.8639353901
Atomization enthalpy at 298.15 K (kcal/mol): -1992.718835418
Atomization free energy at 298.15 K (kcal/mol): -1826.8575390651