Molecule SMILES: CC12CC3(CO)C1CC23
Rotational constants A, B, C (GHz): 3.33069, 1.26712, 1.09811
Dipole moment mu (Debye): 1.1938
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1191.4641
Zero-point vibrational energy (Hartree): 0.181811
Internal energy at 0 K (Hartree): -387.017469
Internal energy at 298.15 K (Hartree): -387.008742
Enthalpy at 298.15 K (Hartree): -387.007798
Free energy at 298.15 K (Hartree): -387.050572
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1992.6159239421
Atomization energy at 298.15 K (kcal/mol): -2005.8042805951
Atomization enthalpy at 298.15 K (kcal/mol): -2017.659180623
Atomization free energy at 298.15 K (kcal/mol): -1850.76249442