Molecule SMILES: COCC1OC2CC12O
Rotational constants A, B, C (GHz): 2.91935, 1.09609, 0.93935
Dipole moment mu (Debye): 2.3097
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1315.9794
Zero-point vibrational energy (Hartree): 0.156886
Internal energy at 0 K (Hartree): -460.093698
Internal energy at 298.15 K (Hartree): -460.08441
Enthalpy at 298.15 K (Hartree): -460.083466
Free energy at 298.15 K (Hartree): -460.128362
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1767.4412218911
Atomization energy at 298.15 K (kcal/mol): -1778.499185489
Atomization enthalpy at 298.15 K (kcal/mol): -1789.168093507
Atomization free energy at 298.15 K (kcal/mol): -1639.426248346