Molecule SMILES: CC(=O)COC1CC1O
Rotational constants A, B, C (GHz): 3.25022, 1.06154, 0.87833
Dipole moment mu (Debye): 4.9347
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1355.4648
Zero-point vibrational energy (Hartree): 0.155797
Internal energy at 0 K (Hartree): -460.14777
Internal energy at 298.15 K (Hartree): -460.138083
Enthalpy at 298.15 K (Hartree): -460.137139
Free energy at 298.15 K (Hartree): -460.183103
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1801.3718885391
Atomization energy at 298.15 K (kcal/mol): -1812.179476046
Atomization enthalpy at 298.15 K (kcal/mol): -1822.848384064
Atomization free energy at 298.15 K (kcal/mol): -1673.776718515