Molecule SMILES: CCOC(=O)CCCO
Rotational constants A, B, C (GHz): 6.28707, 0.52112, 0.4885
Dipole moment mu (Debye): 3.0259
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 2246.319
Zero-point vibrational energy (Hartree): 0.179529
Internal energy at 0 K (Hartree): -461.400431
Internal energy at 298.15 K (Hartree): -461.389213
Enthalpy at 298.15 K (Hartree): -461.388269
Free energy at 298.15 K (Hartree): -461.439104
Heat capacity at 298.15 K (cal/mol K): 37.785
Atomization energy at 0 K (kcal/mol): -1959.5763200741
Atomization energy at 298.15 K (kcal/mol): -1971.20029679
Atomization enthalpy at 298.15 K (kcal/mol): -1983.055196818
Atomization free energy at 298.15 K (kcal/mol): -1820.706068338