Molecule SMILES: CC(=O)C12C3CC1CC23
Rotational constants A, B, C (GHz): 3.10634, 1.34707, 1.25289
Dipole moment mu (Debye): 2.8813
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1098.6322
Zero-point vibrational energy (Hartree): 0.159346
Internal energy at 0 K (Hartree): -385.86683
Internal energy at 298.15 K (Hartree): -385.85875
Enthalpy at 298.15 K (Hartree): -385.857806
Free energy at 298.15 K (Hartree): -385.899974
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1898.431215605
Atomization energy at 298.15 K (kcal/mol): -1910.248465093
Atomization enthalpy at 298.15 K (kcal/mol): -1920.917373111
Atomization free energy at 298.15 K (kcal/mol): -1769.974475724