Molecule SMILES: CC1(C)C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.90681, 1.59378, 1.34063
Dipole moment mu (Debye): 3.4985
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1024.0305
Zero-point vibrational energy (Hartree): 0.158385
Internal energy at 0 K (Hartree): -385.868748
Internal energy at 298.15 K (Hartree): -385.860736
Enthalpy at 298.15 K (Hartree): -385.859792
Free energy at 298.15 K (Hartree): -385.90069
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1899.634777867
Atomization energy at 298.15 K (kcal/mol): -1911.4946979671
Atomization enthalpy at 298.15 K (kcal/mol): -1922.163605985
Atomization free energy at 298.15 K (kcal/mol): -1770.4237721681