Molecule SMILES: CCC(C)(O)C(C)OC
Rotational constants A, B, C (GHz): 2.30012, 1.04869, 0.98085
Dipole moment mu (Debye): 1.5092
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1447.0097
Zero-point vibrational energy (Hartree): 0.224722
Internal energy at 0 K (Hartree): -426.626349
Internal energy at 298.15 K (Hartree): -426.614362
Enthalpy at 298.15 K (Hartree): -426.613417
Free energy at 298.15 K (Hartree): -426.663259
Heat capacity at 298.15 K (cal/mol K): 43.694
Atomization energy at 0 K (kcal/mol): -2237.3325112711
Atomization energy at 298.15 K (kcal/mol): -2252.0287720511
Atomization enthalpy at 298.15 K (kcal/mol): -2266.2550285901
Atomization free energy at 298.15 K (kcal/mol): -2070.870061296