Molecule SMILES: CCC(O)(CO)C(C)O
Rotational constants A, B, C (GHz): 1.66361, 1.43426, 1.09278
Dipole moment mu (Debye): 1.9924
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1301.2891
Zero-point vibrational energy (Hartree): 0.202257
Internal energy at 0 K (Hartree): -462.560149
Internal energy at 298.15 K (Hartree): -462.54861
Enthalpy at 298.15 K (Hartree): -462.547666
Free energy at 298.15 K (Hartree): -462.596425
Heat capacity at 298.15 K (cal/mol K): 42.486
Atomization energy at 0 K (kcal/mol): -2059.4581826221
Atomization energy at 298.15 K (kcal/mol): -2072.657834437
Atomization enthalpy at 298.15 K (kcal/mol): -2085.698726475
Atomization free energy at 298.15 K (kcal/mol): -1905.712830041