Molecule SMILES: CC12CC1C1(CO)CC21
Rotational constants A, B, C (GHz): 3.21926, 1.11634, 1.08958
Dipole moment mu (Debye): 1.6059
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1250.4009
Zero-point vibrational energy (Hartree): 0.181434
Internal energy at 0 K (Hartree): -387.017589
Internal energy at 298.15 K (Hartree): -387.008582
Enthalpy at 298.15 K (Hartree): -387.007638
Free energy at 298.15 K (Hartree): -387.051049
Heat capacity at 298.15 K (cal/mol K): 35.087
Atomization energy at 0 K (kcal/mol): -1992.6912250221
Atomization energy at 298.15 K (kcal/mol): -2005.7038791551
Atomization enthalpy at 298.15 K (kcal/mol): -2017.558779183
Atomization free energy at 298.15 K (kcal/mol): -1851.0618162131