Molecule SMILES: CCC(O)CC(=O)OC
Rotational constants A, B, C (GHz): 4.00159, 0.74466, 0.7097
Dipole moment mu (Debye): 2.5501
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1699.6267
Zero-point vibrational energy (Hartree): 0.179557
Internal energy at 0 K (Hartree): -461.401517
Internal energy at 298.15 K (Hartree): -461.390408
Enthalpy at 298.15 K (Hartree): -461.389464
Free energy at 298.15 K (Hartree): -461.439397
Heat capacity at 298.15 K (cal/mol K): 38.221
Atomization energy at 0 K (kcal/mol): -1960.2577948481
Atomization energy at 298.15 K (kcal/mol): -1971.9501700451
Atomization enthalpy at 298.15 K (kcal/mol): -1983.805070073
Atomization free energy at 298.15 K (kcal/mol): -1820.8899284751