Molecule SMILES: CCCC(O)COC
Rotational constants A, B, C (GHz): 3.19468, 0.93283, 0.76022
Dipole moment mu (Debye): 1.7429
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1566.6505
Zero-point vibrational energy (Hartree): 0.19769
Internal energy at 0 K (Hartree): -387.33366
Internal energy at 298.15 K (Hartree): -387.323107
Enthalpy at 298.15 K (Hartree): -387.322163
Free energy at 298.15 K (Hartree): -387.369754
Heat capacity at 298.15 K (cal/mol K): 36.777
Atomization energy at 0 K (kcal/mol): -1957.8582004321
Atomization energy at 298.15 K (kcal/mol): -1970.788023377
Atomization enthalpy at 298.15 K (kcal/mol): -1983.236546919
Atomization free energy at 298.15 K (kcal/mol): -1813.38178329