Molecule SMILES: CC12CC(CC1O)C2=O
Rotational constants A, B, C (GHz): 2.40809, 1.71918, 1.32118
Dipole moment mu (Debye): 2.901
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1028.2746
Zero-point vibrational energy (Hartree): 0.159191
Internal energy at 0 K (Hartree): -423.036155
Internal energy at 298.15 K (Hartree): -423.027699
Enthalpy at 298.15 K (Hartree): -423.026755
Free energy at 298.15 K (Hartree): -423.068774
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1868.0083242671
Atomization energy at 298.15 K (kcal/mol): -1879.5890028621
Atomization enthalpy at 298.15 K (kcal/mol): -1890.25791088
Atomization free energy at 298.15 K (kcal/mol): -1738.9661184891