Molecule SMILES: COCC(O)C(C)OC
Rotational constants A, B, C (GHz): 2.08796, 0.99103, 0.84284
Dipole moment mu (Debye): 2.1354
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1551.6515
Zero-point vibrational energy (Hartree): 0.202165
Internal energy at 0 K (Hartree): -462.541653
Internal energy at 298.15 K (Hartree): -462.530036
Enthalpy at 298.15 K (Hartree): -462.529092
Free energy at 298.15 K (Hartree): -462.579329
Heat capacity at 298.15 K (cal/mol K): 40.409
Atomization energy at 0 K (kcal/mol): -2047.8517761581
Atomization energy at 298.15 K (kcal/mol): -2061.002482271
Atomization enthalpy at 298.15 K (kcal/mol): -2074.0433743091
Atomization free energy at 298.15 K (kcal/mol): -1894.984936177