Molecule SMILES: CC12C(O)CC11CC2C1
Rotational constants A, B, C (GHz): 2.49142, 1.72769, 1.45794
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1020.9046
Zero-point vibrational energy (Hartree): 0.18233
Internal energy at 0 K (Hartree): -386.964634
Internal energy at 298.15 K (Hartree): -386.956507
Enthalpy at 298.15 K (Hartree): -386.955563
Free energy at 298.15 K (Hartree): -386.996444
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1959.461485927
Atomization energy at 298.15 K (kcal/mol): -1973.02634798
Atomization enthalpy at 298.15 K (kcal/mol): -1984.881248008
Atomization free energy at 298.15 K (kcal/mol): -1816.796687268