Molecule SMILES: CCC12CC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.12025, 1.53917, 1.11954
Dipole moment mu (Debye): 3.0332
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1204.615
Zero-point vibrational energy (Hartree): 0.181715
Internal energy at 0 K (Hartree): -387.069024
Internal energy at 298.15 K (Hartree): -387.05978
Enthalpy at 298.15 K (Hartree): -387.058836
Free energy at 298.15 K (Hartree): -387.103013
Heat capacity at 298.15 K (cal/mol K): 34.846
Atomization energy at 0 K (kcal/mol): -2024.9671504371
Atomization energy at 298.15 K (kcal/mol): -2037.8310849371
Atomization enthalpy at 298.15 K (kcal/mol): -2049.685984965
Atomization free energy at 298.15 K (kcal/mol): -1883.669693889