Molecule SMILES: CC1OC1C1COCO1
Rotational constants A, B, C (GHz): 3.39733, 1.20467, 1.05695
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 1186.8006
Zero-point vibrational energy (Hartree): 0.159291
Internal energy at 0 K (Hartree): -460.136981
Internal energy at 298.15 K (Hartree): -460.128383
Enthalpy at 298.15 K (Hartree): -460.127438
Free energy at 298.15 K (Hartree): -460.171113
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1794.6016939381
Atomization energy at 298.15 K (kcal/mol): -1806.092638746
Atomization enthalpy at 298.15 K (kcal/mol): -1816.760919255
Atomization free energy at 298.15 K (kcal/mol): -1666.2528856051