Molecule SMILES: CCC(C)C(O)COC
Rotational constants A, B, C (GHz): 2.78661, 0.8253, 0.67285
Dipole moment mu (Debye): 1.8074
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1776.5089
Zero-point vibrational energy (Hartree): 0.225548
Internal energy at 0 K (Hartree): -426.618567
Internal energy at 298.15 K (Hartree): -426.606576
Enthalpy at 298.15 K (Hartree): -426.605632
Free energy at 298.15 K (Hartree): -426.656515
Heat capacity at 298.15 K (cal/mol K): 42.411
Atomization energy at 0 K (kcal/mol): -2232.4492362331
Atomization energy at 298.15 K (kcal/mol): -2247.1429869771
Atomization enthalpy at 298.15 K (kcal/mol): -2261.3698710251
Atomization free energy at 298.15 K (kcal/mol): -2066.6381406001