Molecule SMILES: CC1C2CC3C2C(O)C13
Rotational constants A, B, C (GHz): 3.08201, 1.50326, 1.26024
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1075.9278
Zero-point vibrational energy (Hartree): 0.18462
Internal energy at 0 K (Hartree): -387.05233
Internal energy at 298.15 K (Hartree): -387.044668
Enthalpy at 298.15 K (Hartree): -387.043724
Free energy at 298.15 K (Hartree): -387.083909
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -2014.491515191
Atomization energy at 298.15 K (kcal/mol): -2028.3481689291
Atomization enthalpy at 298.15 K (kcal/mol): -2040.203068957
Atomization free energy at 298.15 K (kcal/mol): -1871.6817619531