Molecule SMILES: COC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.56405, 1.38582, 1.25216
Dipole moment mu (Debye): 5.1005
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 992.9729
Zero-point vibrational energy (Hartree): 0.130469
Internal energy at 0 K (Hartree): -420.911152
Internal energy at 298.15 K (Hartree): -420.903515
Enthalpy at 298.15 K (Hartree): -420.902571
Free energy at 298.15 K (Hartree): -420.943633
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1557.0826348391
Atomization energy at 298.15 K (kcal/mol): -1566.510330055
Atomization enthalpy at 298.15 K (kcal/mol): -1575.400877567
Atomization free energy at 298.15 K (kcal/mol): -1450.195889324