Molecule SMILES: CCC(CO)(CO)OC
Rotational constants A, B, C (GHz): 1.68979, 1.55478, 1.01421
Dipole moment mu (Debye): 3.4174
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1300.346
Zero-point vibrational energy (Hartree): 0.202608
Internal energy at 0 K (Hartree): -462.542499
Internal energy at 298.15 K (Hartree): -462.531037
Enthalpy at 298.15 K (Hartree): -462.530092
Free energy at 298.15 K (Hartree): -462.578907
Heat capacity at 298.15 K (cal/mol K): 41.336
Atomization energy at 0 K (kcal/mol): -2048.3826487721
Atomization energy at 298.15 K (kcal/mol): -2061.6306187801
Atomization enthalpy at 298.15 K (kcal/mol): -2074.6708833091
Atomization free energy at 298.15 K (kcal/mol): -1894.720127379