Molecule SMILES: CC1C(C)C1(O)C(C)=O
Rotational constants A, B, C (GHz): 2.40722, 1.15926, 1.13533
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1274.5917
Zero-point vibrational energy (Hartree): 0.178558
Internal energy at 0 K (Hartree): -424.243785
Internal energy at 298.15 K (Hartree): -424.232963
Enthalpy at 298.15 K (Hartree): -424.232019
Free energy at 298.15 K (Hartree): -424.279432
Heat capacity at 298.15 K (cal/mol K): 39.049
Atomization energy at 0 K (kcal/mol): -1997.9553980231
Atomization energy at 298.15 K (kcal/mol): -2009.828495812
Atomization enthalpy at 298.15 K (kcal/mol): -2021.68339584
Atomization free energy at 298.15 K (kcal/mol): -1857.442327725