Molecule SMILES: C1CCOC(=O)COC1
Rotational constants A, B, C (GHz): 2.27593, 1.59803, 1.09939
Dipole moment mu (Debye): 4.7899
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1131.4848
Zero-point vibrational energy (Hartree): 0.160816
Internal energy at 0 K (Hartree): -460.180992
Internal energy at 298.15 K (Hartree): -460.172772
Enthalpy at 298.15 K (Hartree): -460.171828
Free energy at 298.15 K (Hartree): -460.214146
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1822.2189925371
Atomization energy at 298.15 K (kcal/mol): -1833.947135747
Atomization enthalpy at 298.15 K (kcal/mol): -1844.616043765
Atomization free energy at 298.15 K (kcal/mol): -1693.2564804021