Molecule SMILES: CC12CC(C)(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.76286, 1.51408, 1.17365
Dipole moment mu (Debye): 2.9825
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1132.2771
Zero-point vibrational energy (Hartree): 0.182292
Internal energy at 0 K (Hartree): -387.119653
Internal energy at 298.15 K (Hartree): -387.111031
Enthalpy at 298.15 K (Hartree): -387.110087
Free energy at 298.15 K (Hartree): -387.152222
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -2056.7373035981
Atomization energy at 298.15 K (kcal/mol): -2069.9915486961
Atomization enthalpy at 298.15 K (kcal/mol): -2081.846448724
Atomization free energy at 298.15 K (kcal/mol): -1914.5487842701