Molecule SMILES: CCC12OCOC1C2O
Rotational constants A, B, C (GHz): 2.50658, 1.45613, 1.21936
Dipole moment mu (Debye): 2.3529
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1114.4693
Zero-point vibrational energy (Hartree): 0.158486
Internal energy at 0 K (Hartree): -460.133411
Internal energy at 298.15 K (Hartree): -460.124693
Enthalpy at 298.15 K (Hartree): -460.123749
Free energy at 298.15 K (Hartree): -460.166772
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1792.3614868081
Atomization energy at 298.15 K (kcal/mol): -1803.7771305361
Atomization enthalpy at 298.15 K (kcal/mol): -1814.446038554
Atomization free energy at 298.15 K (kcal/mol): -1663.528869036