Molecule SMILES: CC(O)C(=O)C1COC1
Rotational constants A, B, C (GHz): 3.43067, 0.93887, 0.88322
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1381.5559
Zero-point vibrational energy (Hartree): 0.1575
Internal energy at 0 K (Hartree): -460.153323
Internal energy at 298.15 K (Hartree): -460.143759
Enthalpy at 298.15 K (Hartree): -460.142815
Free energy at 298.15 K (Hartree): -460.189469
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1804.8564460161
Atomization energy at 298.15 K (kcal/mol): -1815.74121713
Atomization enthalpy at 298.15 K (kcal/mol): -1826.410125148
Atomization free energy at 298.15 K (kcal/mol): -1677.771440809