Molecule SMILES: CC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 3.08532, 2.14847, 1.78103
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 837.1108
Zero-point vibrational energy (Hartree): 0.153721
Internal energy at 0 K (Hartree): -347.734948
Internal energy at 298.15 K (Hartree): -347.727796
Enthalpy at 298.15 K (Hartree): -347.726852
Free energy at 298.15 K (Hartree): -347.765843
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1719.522124615
Atomization energy at 298.15 K (kcal/mol): -1731.0325222021
Atomization enthalpy at 298.15 K (kcal/mol): -1741.109061724
Atomization free energy at 298.15 K (kcal/mol): -1598.7812353981