Molecule SMILES: C1CC(=O)OCOC1
Rotational constants A, B, C (GHz): 3.30401, 2.04725, 1.44421
Dipole moment mu (Debye): 3.3923
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 859.9945
Zero-point vibrational energy (Hartree): 0.132158
Internal energy at 0 K (Hartree): -420.904973
Internal energy at 298.15 K (Hartree): -420.897774
Enthalpy at 298.15 K (Hartree): -420.89683
Free energy at 298.15 K (Hartree): -420.936923
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1553.205256728
Atomization energy at 298.15 K (kcal/mol): -1562.907800886
Atomization enthalpy at 298.15 K (kcal/mol): -1571.798348398
Atomization free energy at 298.15 K (kcal/mol): -1445.985303934