Molecule SMILES: CCOCCOCC=O
Rotational constants A, B, C (GHz): 12.16651, 0.40379, 0.39567
Dipole moment mu (Debye): 2.9139
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2686.576
Zero-point vibrational energy (Hartree): 0.177844
Internal energy at 0 K (Hartree): -461.348814
Internal energy at 298.15 K (Hartree): -461.337398
Enthalpy at 298.15 K (Hartree): -461.336454
Free energy at 298.15 K (Hartree): -461.387891
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -1927.1861880211
Atomization energy at 298.15 K (kcal/mol): -1938.685917955
Atomization enthalpy at 298.15 K (kcal/mol): -1950.540817983
Atomization free energy at 298.15 K (kcal/mol): -1788.569449921