Molecule SMILES: COCCC1OCC1O
Rotational constants A, B, C (GHz): 3.76425, 0.72521, 0.6497
Dipole moment mu (Debye): 2.2052
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1765.1486
Zero-point vibrational energy (Hartree): 0.180326
Internal energy at 0 K (Hartree): -461.322863
Internal energy at 298.15 K (Hartree): -461.312489
Enthalpy at 298.15 K (Hartree): -461.311544
Free energy at 298.15 K (Hartree): -461.359597
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1910.9017019621
Atomization energy at 298.15 K (kcal/mol): -1923.0552962741
Atomization enthalpy at 298.15 K (kcal/mol): -1934.9095687931
Atomization free energy at 298.15 K (kcal/mol): -1770.8147102751