Molecule SMILES: CCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.28669, 1.76149, 1.2598
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 963.5092
Zero-point vibrational energy (Hartree): 0.130476
Internal energy at 0 K (Hartree): -420.919374
Internal energy at 298.15 K (Hartree): -420.911544
Enthalpy at 298.15 K (Hartree): -420.9106
Free energy at 298.15 K (Hartree): -420.952236
Heat capacity at 298.15 K (cal/mol K): 27.455
Atomization energy at 0 K (kcal/mol): -1562.2420138371
Atomization energy at 298.15 K (kcal/mol): -1571.548599816
Atomization enthalpy at 298.15 K (kcal/mol): -1580.439147328
Atomization free energy at 298.15 K (kcal/mol): -1455.594349251