Molecule SMILES: CC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.19552, 2.38337, 1.77946
Dipole moment mu (Debye): 3.4681
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 782.7394
Zero-point vibrational energy (Hartree): 0.130959
Internal energy at 0 K (Hartree): -346.577028
Internal energy at 298.15 K (Hartree): -346.57043
Enthalpy at 298.15 K (Hartree): -346.569485
Free energy at 298.15 K (Hartree): -346.607555
Heat capacity at 298.15 K (cal/mol K): 26.064
Atomization energy at 0 K (kcal/mol): -1620.768523249
Atomization energy at 298.15 K (kcal/mol): -1630.8494553341
Atomization enthalpy at 298.15 K (kcal/mol): -1639.739375337
Atomization free energy at 298.15 K (kcal/mol): -1513.167672492