Molecule SMILES: CCC12CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.743, 1.21568, 1.00374
Dipole moment mu (Debye): 3.4183
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1284.8533
Zero-point vibrational energy (Hartree): 0.18084
Internal energy at 0 K (Hartree): -387.100283
Internal energy at 298.15 K (Hartree): -387.090673
Enthalpy at 298.15 K (Hartree): -387.089729
Free energy at 298.15 K (Hartree): -387.134765
Heat capacity at 298.15 K (cal/mol K): 35.741
Atomization energy at 0 K (kcal/mol): -2044.5824542681
Atomization energy at 298.15 K (kcal/mol): -2057.2167204741
Atomization enthalpy at 298.15 K (kcal/mol): -2069.071620502
Atomization free energy at 298.15 K (kcal/mol): -1903.5943596571