Molecule SMILES: CC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 3.33123, 2.14633, 1.75537
Dipole moment mu (Debye): 3.7188
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 806.0646
Zero-point vibrational energy (Hartree): 0.130989
Internal energy at 0 K (Hartree): -346.580539
Internal energy at 298.15 K (Hartree): -346.573799
Enthalpy at 298.15 K (Hartree): -346.572855
Free energy at 298.15 K (Hartree): -346.611253
Heat capacity at 298.15 K (cal/mol K): 26.301
Atomization energy at 0 K (kcal/mol): -1622.971707348
Atomization energy at 298.15 K (kcal/mol): -1632.9635331551
Atomization enthalpy at 298.15 K (kcal/mol): -1641.854080667
Atomization free energy at 298.15 K (kcal/mol): -1515.488200774