Molecule SMILES: CC1(CC12CC(=O)C2)C
Rotational constants A, B, C (GHz): 3.29822, 1.05221, 0.96139
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1319.9951
Zero-point vibrational energy (Hartree): 0.179758
Internal energy at 0 K (Hartree): -387.094867
Internal energy at 298.15 K (Hartree): -387.085433
Enthalpy at 298.15 K (Hartree): -387.084489
Free energy at 298.15 K (Hartree): -387.129013
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -2041.1838655241
Atomization energy at 298.15 K (kcal/mol): -2053.9285733141
Atomization enthalpy at 298.15 K (kcal/mol): -2065.783473342
Atomization free energy at 298.15 K (kcal/mol): -1899.9849278891