Molecule SMILES: CCC(OC)C(C)O
Rotational constants A, B, C (GHz): 2.51261, 1.50386, 1.14843
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1171.9895
Zero-point vibrational energy (Hartree): 0.197496
Internal energy at 0 K (Hartree): -387.337922
Internal energy at 298.15 K (Hartree): -387.327445
Enthalpy at 298.15 K (Hartree): -387.326501
Free energy at 298.15 K (Hartree): -387.373402
Heat capacity at 298.15 K (cal/mol K): 37.302
Atomization energy at 0 K (kcal/mol): -1960.5326437901
Atomization energy at 298.15 K (kcal/mol): -1973.510157419
Atomization enthalpy at 298.15 K (kcal/mol): -1985.958680961
Atomization free energy at 298.15 K (kcal/mol): -1815.670936122