Molecule SMILES: C1COCO1
Rotational constants A, B, C (GHz): 7.8609, 7.51415, 4.27374
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 38.2
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 333.797
Zero-point vibrational energy (Hartree): 0.092697
Internal energy at 0 K (Hartree): -268.273739
Internal energy at 298.15 K (Hartree): -268.269015
Enthalpy at 298.15 K (Hartree): -268.268071
Free energy at 298.15 K (Hartree): -268.302293
Heat capacity at 298.15 K (cal/mol K): 15.172
Atomization energy at 0 K (kcal/mol): -1005.662866143
Atomization energy at 298.15 K (kcal/mol): -1012.474476338
Atomization enthalpy at 298.15 K (kcal/mol): -1018.401926352
Atomization free energy at 298.15 K (kcal/mol): -937.320233444