Molecule SMILES: CCC(O)COCCO
Rotational constants A, B, C (GHz): 3.34644, 0.78992, 0.6754
Dipole moment mu (Debye): 2.8374
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1735.7565
Zero-point vibrational energy (Hartree): 0.203634
Internal energy at 0 K (Hartree): -462.551045
Internal energy at 298.15 K (Hartree): -462.540027
Enthalpy at 298.15 K (Hartree): -462.539083
Free energy at 298.15 K (Hartree): -462.5882
Heat capacity at 298.15 K (cal/mol K): 39.385
Atomization energy at 0 K (kcal/mol): -2053.7453406861
Atomization energy at 298.15 K (kcal/mol): -2067.2719246901
Atomization enthalpy at 298.15 K (kcal/mol): -2080.3128167281
Atomization free energy at 298.15 K (kcal/mol): -1900.551568516