Molecule SMILES: CC(C)OC1(COC1)C
Rotational constants A, B, C (GHz): 2.86771, 1.06201, 0.90934
Dipole moment mu (Debye): 2.179
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1405.8599
Zero-point vibrational energy (Hartree): 0.202688
Internal energy at 0 K (Hartree): -425.406169
Internal energy at 298.15 K (Hartree): -425.395714
Enthalpy at 298.15 K (Hartree): -425.39477
Free energy at 298.15 K (Hartree): -425.442011
Heat capacity at 298.15 K (cal/mol K): 38.412
Atomization energy at 0 K (kcal/mol): -2099.510199565
Atomization energy at 298.15 K (kcal/mol): -2113.390698645
Atomization enthalpy at 298.15 K (kcal/mol): -2126.431590683
Atomization free energy at 298.15 K (kcal/mol): -1945.74853175