Molecule SMILES: CC(CO)C1COC1
Rotational constants A, B, C (GHz): 4.04695, 1.16415, 0.97113
Dipole moment mu (Debye): 2.4066
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1212.7029
Zero-point vibrational energy (Hartree): 0.176167
Internal energy at 0 K (Hartree): -386.112512
Internal energy at 298.15 K (Hartree): -386.103386
Enthalpy at 298.15 K (Hartree): -386.102442
Free energy at 298.15 K (Hartree): -386.146673
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1819.428460014
Atomization energy at 298.15 K (kcal/mol): -1831.476632814
Atomization enthalpy at 298.15 K (kcal/mol): -1842.739164346
Atomization free energy at 298.15 K (kcal/mol): -1687.110029747