Molecule SMILES: CC(O)CCOCCO
Rotational constants A, B, C (GHz): 4.52096, 0.52724, 0.48829
Dipole moment mu (Debye): 3.032
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 2270.0894
Zero-point vibrational energy (Hartree): 0.202967
Internal energy at 0 K (Hartree): -462.550995
Internal energy at 298.15 K (Hartree): -462.539591
Enthalpy at 298.15 K (Hartree): -462.538647
Free energy at 298.15 K (Hartree): -462.589091
Heat capacity at 298.15 K (cal/mol K): 40.021
Atomization energy at 0 K (kcal/mol): -2053.7139652361
Atomization energy at 298.15 K (kcal/mol): -2066.998330766
Atomization enthalpy at 298.15 K (kcal/mol): -2080.0392228041
Atomization free energy at 298.15 K (kcal/mol): -1901.110679035