Molecule SMILES: COCC12OCC1C2O
Rotational constants A, B, C (GHz): 3.21888, 1.0446, 0.93021
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1332.6925
Zero-point vibrational energy (Hartree): 0.157624
Internal energy at 0 K (Hartree): -460.094902
Internal energy at 298.15 K (Hartree): -460.085734
Enthalpy at 298.15 K (Hartree): -460.08479
Free energy at 298.15 K (Hartree): -460.1294
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1768.1967427271
Atomization energy at 298.15 K (kcal/mol): -1779.330007405
Atomization enthalpy at 298.15 K (kcal/mol): -1789.998915423
Atomization free energy at 298.15 K (kcal/mol): -1640.077602688