Molecule SMILES: OC12CC(C1C=O)C2=O
Rotational constants A, B, C (GHz): 3.04144, 1.33966, 1.15192
Dipole moment mu (Debye): 1.4182
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1055.4569
Zero-point vibrational energy (Hartree): 0.110688
Internal energy at 0 K (Hartree): -457.728529
Internal energy at 298.15 K (Hartree): -457.720395
Enthalpy at 298.15 K (Hartree): -457.719451
Free energy at 298.15 K (Hartree): -457.761399
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1538.9796276981
Atomization energy at 298.15 K (kcal/mol): -1547.2075257061
Atomization enthalpy at 298.15 K (kcal/mol): -1555.504449704
Atomization free energy at 298.15 K (kcal/mol): -1436.5808265511