Molecule SMILES: CC12CC(O1)C=CC2=O
Rotational constants A, B, C (GHz): 2.44796, 2.1072, 1.37036
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 949.135
Zero-point vibrational energy (Hartree): 0.136295
Internal energy at 0 K (Hartree): -421.835425
Internal energy at 298.15 K (Hartree): -421.827942
Enthalpy at 298.15 K (Hartree): -421.826998
Free energy at 298.15 K (Hartree): -421.867044
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1742.3910626111
Atomization energy at 298.15 K (kcal/mol): -1752.805201975
Atomization enthalpy at 298.15 K (kcal/mol): -1762.288117983
Atomization free energy at 298.15 K (kcal/mol): -1626.0923096051