Molecule SMILES: CCC(OC)C1(O)CC1
Rotational constants A, B, C (GHz): 2.04518, 1.31012, 0.9631
Dipole moment mu (Debye): 1.9937
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1357.609
Zero-point vibrational energy (Hartree): 0.202671
Internal energy at 0 K (Hartree): -425.402098
Internal energy at 298.15 K (Hartree): -425.39126
Enthalpy at 298.15 K (Hartree): -425.390316
Free energy at 298.15 K (Hartree): -425.438036
Heat capacity at 298.15 K (cal/mol K): 39.775
Atomization energy at 0 K (kcal/mol): -2096.9556104261
Atomization energy at 298.15 K (kcal/mol): -2110.595773559
Atomization enthalpy at 298.15 K (kcal/mol): -2123.636665597
Atomization free energy at 298.15 K (kcal/mol): -1943.254183475