Molecule SMILES: CC(=O)C12CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.29809, 1.19251, 1.01028
Dipole moment mu (Debye): 2.1877
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1183.1131
Zero-point vibrational energy (Hartree): 0.134014
Internal energy at 0 K (Hartree): -421.841689
Internal energy at 298.15 K (Hartree): -421.833184
Enthalpy at 298.15 K (Hartree): -421.83224
Free energy at 298.15 K (Hartree): -421.875418
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1746.321778987
Atomization energy at 298.15 K (kcal/mol): -1756.0946041531
Atomization enthalpy at 298.15 K (kcal/mol): -1765.577520161
Atomization free energy at 298.15 K (kcal/mol): -1631.3470699711