Molecule SMILES: OC(C=O)C1(O)COC1
Rotational constants A, B, C (GHz): 2.75453, 1.25237, 1.11149
Dipole moment mu (Debye): 2.4911
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1130.8589
Zero-point vibrational energy (Hartree): 0.133009
Internal energy at 0 K (Hartree): -496.073882
Internal energy at 298.15 K (Hartree): -496.064761
Enthalpy at 298.15 K (Hartree): -496.063816
Free energy at 298.15 K (Hartree): -496.108261
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1618.6732706981
Atomization energy at 298.15 K (kcal/mol): -1628.058295302
Atomization enthalpy at 298.15 K (kcal/mol): -1637.540583801
Atomization free energy at 298.15 K (kcal/mol): -1503.5943951881