Molecule SMILES: CC(C)C1COCO1
Rotational constants A, B, C (GHz): 3.87068, 1.38454, 1.33716
Dipole moment mu (Debye): 1.2869
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1038.9133
Zero-point vibrational energy (Hartree): 0.177048
Internal energy at 0 K (Hartree): -386.14551
Internal energy at 298.15 K (Hartree): -386.136862
Enthalpy at 298.15 K (Hartree): -386.135917
Free energy at 298.15 K (Hartree): -386.179272
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1840.1350019961
Atomization energy at 298.15 K (kcal/mol): -1852.4831240981
Atomization enthalpy at 298.15 K (kcal/mol): -1863.745028121
Atomization free energy at 298.15 K (kcal/mol): -1707.5661956381