Molecule SMILES: CCC(CC)OCC
Rotational constants A, B, C (GHz): 1.80057, 1.68339, 0.9445
Dipole moment mu (Debye): 0.8824
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1350.6547
Zero-point vibrational energy (Hartree): 0.220738
Internal energy at 0 K (Hartree): -351.414771
Internal energy at 298.15 K (Hartree): -351.403857
Enthalpy at 298.15 K (Hartree): -351.402913
Free energy at 298.15 K (Hartree): -351.451377
Heat capacity at 298.15 K (cal/mol K): 38.416
Atomization energy at 0 K (kcal/mol): -2145.08931578
Atomization energy at 298.15 K (kcal/mol): -2159.570340973
Atomization enthalpy at 298.15 K (kcal/mol): -2173.204856525
Atomization free energy at 298.15 K (kcal/mol): -1987.819245146