Molecule SMILES: CC(C)C12CC1CC2=O
Rotational constants A, B, C (GHz): 2.44767, 1.44572, 1.08077
Dipole moment mu (Debye): 2.9823
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1204.9269
Zero-point vibrational energy (Hartree): 0.181276
Internal energy at 0 K (Hartree): -387.094231
Internal energy at 298.15 K (Hartree): -387.084953
Enthalpy at 298.15 K (Hartree): -387.084008
Free energy at 298.15 K (Hartree): -387.128374
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -2040.7847698
Atomization energy at 298.15 K (kcal/mol): -2053.6273689941
Atomization enthalpy at 298.15 K (kcal/mol): -2065.481641513
Atomization free energy at 298.15 K (kcal/mol): -1899.5839496381