Molecule SMILES: CC(O)COCCCO
Rotational constants A, B, C (GHz): 4.23386, 0.50842, 0.50501
Dipole moment mu (Debye): 3.3307
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 2265.5474
Zero-point vibrational energy (Hartree): 0.202873
Internal energy at 0 K (Hartree): -462.548856
Internal energy at 298.15 K (Hartree): -462.537309
Enthalpy at 298.15 K (Hartree): -462.536365
Free energy at 298.15 K (Hartree): -462.587183
Heat capacity at 298.15 K (cal/mol K): 40.102
Atomization energy at 0 K (kcal/mol): -2052.3717234851
Atomization energy at 298.15 K (kcal/mol): -2065.566355228
Atomization enthalpy at 298.15 K (kcal/mol): -2078.607247266
Atomization free energy at 298.15 K (kcal/mol): -1899.913391863