Molecule SMILES: CCC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.42123, 1.65271, 1.26431
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1054.1941
Zero-point vibrational energy (Hartree): 0.175141
Internal energy at 0 K (Hartree): -423.269521
Internal energy at 298.15 K (Hartree): -423.259787
Enthalpy at 298.15 K (Hartree): -423.258843
Free energy at 298.15 K (Hartree): -423.304729
Heat capacity at 298.15 K (cal/mol K): 35.862
Atomization energy at 0 K (kcal/mol): -1781.2771678321
Atomization energy at 298.15 K (kcal/mol): -1792.943187651
Atomization enthalpy at 298.15 K (kcal/mol): -1804.205719183
Atomization free energy at 298.15 K (kcal/mol): -1649.359715816