Molecule SMILES: CC1(O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.99024, 1.5623, 1.51715
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 891.697
Zero-point vibrational energy (Hartree): 0.128798
Internal energy at 0 K (Hartree): -383.727994
Internal energy at 298.15 K (Hartree): -383.720416
Enthalpy at 298.15 K (Hartree): -383.719472
Free energy at 298.15 K (Hartree): -383.75942
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1578.8251941801
Atomization energy at 298.15 K (kcal/mol): -1588.290539936
Atomization enthalpy at 298.15 K (kcal/mol): -1597.181087448
Atomization free energy at 298.15 K (kcal/mol): -1471.532450342