Molecule SMILES: CC(C)OC12CC1OC2
Rotational constants A, B, C (GHz): 3.57304, 1.00894, 0.90134
Dipole moment mu (Debye): 2.2166
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1377.5088
Zero-point vibrational energy (Hartree): 0.180026
Internal energy at 0 K (Hartree): -424.172858
Internal energy at 298.15 K (Hartree): -424.163433
Enthalpy at 298.15 K (Hartree): -424.162489
Free energy at 298.15 K (Hartree): -424.207781
Heat capacity at 298.15 K (cal/mol K): 35.328
Atomization energy at 0 K (kcal/mol): -1953.4480671801
Atomization energy at 298.15 K (kcal/mol): -1966.197795042
Atomization enthalpy at 298.15 K (kcal/mol): -1978.05269507
Atomization free energy at 298.15 K (kcal/mol): -1812.480680366