Molecule SMILES: CC(O)C12CC1C(C)C2
Rotational constants A, B, C (GHz): 3.53927, 1.02063, 0.91717
Dipole moment mu (Debye): 1.2066
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1395.9809
Zero-point vibrational energy (Hartree): 0.20462
Internal energy at 0 K (Hartree): -388.268633
Internal energy at 298.15 K (Hartree): -388.258822
Enthalpy at 298.15 K (Hartree): -388.257878
Free energy at 298.15 K (Hartree): -388.302956
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -2149.8809745041
Atomization energy at 298.15 K (kcal/mol): -2164.166216889
Atomization enthalpy at 298.15 K (kcal/mol): -2177.207108927
Atomization free energy at 298.15 K (kcal/mol): -1995.42214419