Molecule SMILES: CCC(OC)C(C)CO
Rotational constants A, B, C (GHz): 2.27815, 0.99171, 0.73998
Dipole moment mu (Debye): 1.1744
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1626.3867
Zero-point vibrational energy (Hartree): 0.225823
Internal energy at 0 K (Hartree): -426.61758
Internal energy at 298.15 K (Hartree): -426.605666
Enthalpy at 298.15 K (Hartree): -426.604722
Free energy at 298.15 K (Hartree): -426.655036
Heat capacity at 298.15 K (cal/mol K): 42.483
Atomization energy at 0 K (kcal/mol): -2231.82988485
Atomization energy at 298.15 K (kcal/mol): -2246.571953787
Atomization enthalpy at 298.15 K (kcal/mol): -2260.798837835
Atomization free energy at 298.15 K (kcal/mol): -2065.710054789