Molecule SMILES: CC(O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.2854, 1.35954, 1.1966
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1106.8779
Zero-point vibrational energy (Hartree): 0.173999
Internal energy at 0 K (Hartree): -386.127432
Internal energy at 298.15 K (Hartree): -386.117778
Enthalpy at 298.15 K (Hartree): -386.116834
Free energy at 298.15 K (Hartree): -386.161257
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -1828.7908942941
Atomization energy at 298.15 K (kcal/mol): -1840.507742342
Atomization enthalpy at 298.15 K (kcal/mol): -1851.770273874
Atomization free energy at 298.15 K (kcal/mol): -1696.261621003