Molecule SMILES: C(CO)C(=O)CCO
Rotational constants A, B, C (GHz): 7.16354, 0.72015, 0.66507
Dipole moment mu (Debye): 0.2333
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1627.043
Zero-point vibrational energy (Hartree): 0.150629
Internal energy at 0 K (Hartree): -422.083396
Internal energy at 298.15 K (Hartree): -422.073356
Enthalpy at 298.15 K (Hartree): -422.072412
Free energy at 298.15 K (Hartree): -422.119699
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1664.8246751211
Atomization energy at 298.15 K (kcal/mol): -1674.521571698
Atomization enthalpy at 298.15 K (kcal/mol): -1684.59811122
Atomization free energy at 298.15 K (kcal/mol): -1546.965307232