Molecule SMILES: C1CC(=O)COCOC1
Rotational constants A, B, C (GHz): 2.03776, 1.82849, 1.22172
Dipole moment mu (Debye): 4.408
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1074.5114
Zero-point vibrational energy (Hartree): 0.160239
Internal energy at 0 K (Hartree): -460.167773
Internal energy at 298.15 K (Hartree): -460.159582
Enthalpy at 298.15 K (Hartree): -460.158637
Free energy at 298.15 K (Hartree): -460.200584
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1813.9239510661
Atomization energy at 298.15 K (kcal/mol): -1825.670292037
Atomization enthalpy at 298.15 K (kcal/mol): -1836.338572546
Atomization free energy at 298.15 K (kcal/mol): -1684.746203344