Molecule SMILES: O=CCC1OC2COC12
Rotational constants A, B, C (GHz): 4.18913, 0.97366, 0.91854
Dipole moment mu (Debye): 3.6889
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1276.1291
Zero-point vibrational energy (Hartree): 0.134835
Internal energy at 0 K (Hartree): -458.920621
Internal energy at 298.15 K (Hartree): -458.912551
Enthalpy at 298.15 K (Hartree): -458.911606
Free energy at 298.15 K (Hartree): -458.954468
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1659.1764666121
Atomization energy at 298.15 K (kcal/mol): -1669.221630684
Atomization enthalpy at 298.15 K (kcal/mol): -1678.703919183
Atomization free energy at 298.15 K (kcal/mol): -1544.0197799861