Molecule SMILES: CC(O)C1(C)COC1C
Rotational constants A, B, C (GHz): 2.14741, 1.39703, 1.16309
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1224.369
Zero-point vibrational energy (Hartree): 0.20313
Internal energy at 0 K (Hartree): -425.414404
Internal energy at 298.15 K (Hartree): -425.403787
Enthalpy at 298.15 K (Hartree): -425.402842
Free energy at 298.15 K (Hartree): -425.450209
Heat capacity at 298.15 K (cal/mol K): 39.357
Atomization energy at 0 K (kcal/mol): -2104.6777361801
Atomization energy at 298.15 K (kcal/mol): -2118.4565788021
Atomization enthalpy at 298.15 K (kcal/mol): -2131.4968433311
Atomization free energy at 298.15 K (kcal/mol): -1950.8928505321