Molecule SMILES: COC(C)(C)C1OC1C
Rotational constants A, B, C (GHz): 2.30257, 1.30412, 1.06373
Dipole moment mu (Debye): 1.7123
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1284.9386
Zero-point vibrational energy (Hartree): 0.201572
Internal energy at 0 K (Hartree): -425.399513
Internal energy at 298.15 K (Hartree): -425.388482
Enthalpy at 298.15 K (Hartree): -425.387538
Free energy at 298.15 K (Hartree): -425.435681
Heat capacity at 298.15 K (cal/mol K): 40.183
Atomization energy at 0 K (kcal/mol): -2095.3334996611
Atomization energy at 298.15 K (kcal/mol): -2108.852553557
Atomization enthalpy at 298.15 K (kcal/mol): -2121.893445595
Atomization free energy at 298.15 K (kcal/mol): -1941.77639978