Molecule SMILES: CC(C)C1COC1C
Rotational constants A, B, C (GHz): 3.00175, 1.54994, 1.15578
Dipole moment mu (Debye): 1.7994
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1124.1048
Zero-point vibrational energy (Hartree): 0.199071
Internal energy at 0 K (Hartree): -350.197491
Internal energy at 298.15 K (Hartree): -350.188124
Enthalpy at 298.15 K (Hartree): -350.18718
Free energy at 298.15 K (Hartree): -350.231473
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -2009.0867801741
Atomization energy at 298.15 K (kcal/mol): -2022.7614563021
Atomization enthalpy at 298.15 K (kcal/mol): -2035.209979844
Atomization free energy at 298.15 K (kcal/mol): -1863.5410876961