Molecule SMILES: CC1CC2CC12OC=O
Rotational constants A, B, C (GHz): 2.96653, 1.13388, 0.961
Dipole moment mu (Debye): 3.8788
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1274.5462
Zero-point vibrational energy (Hartree): 0.157907
Internal energy at 0 K (Hartree): -423.021005
Internal energy at 298.15 K (Hartree): -423.012188
Enthalpy at 298.15 K (Hartree): -423.011244
Free energy at 298.15 K (Hartree): -423.054853
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1858.5015629171
Atomization energy at 298.15 K (kcal/mol): -1869.8557107631
Atomization enthalpy at 298.15 K (kcal/mol): -1880.524618781
Atomization free energy at 298.15 K (kcal/mol): -1730.2305657001