Molecule SMILES: CCC(O)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.85877, 0.95179, 0.88189
Dipole moment mu (Debye): 1.4501
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1462.488
Zero-point vibrational energy (Hartree): 0.202094
Internal energy at 0 K (Hartree): -462.562742
Internal energy at 298.15 K (Hartree): -462.551238
Enthalpy at 298.15 K (Hartree): -462.550294
Free energy at 298.15 K (Hartree): -462.598801
Heat capacity at 298.15 K (cal/mol K): 42.468
Atomization energy at 0 K (kcal/mol): -2061.0853134591
Atomization energy at 298.15 K (kcal/mol): -2074.3069280891
Atomization enthalpy at 298.15 K (kcal/mol): -2087.3478201271
Atomization free energy at 298.15 K (kcal/mol): -1907.2037914251