Molecule SMILES: CC12C(O)C1COC2=O
Rotational constants A, B, C (GHz): 2.07087, 1.85591, 1.47021
Dipole moment mu (Debye): 3.8421
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 983.7854
Zero-point vibrational energy (Hartree): 0.135818
Internal energy at 0 K (Hartree): -458.992832
Internal energy at 298.15 K (Hartree): -458.984558
Enthalpy at 298.15 K (Hartree): -458.983614
Free energy at 298.15 K (Hartree): -459.025437
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1704.4895190111
Atomization energy at 298.15 K (kcal/mol): -1714.4066712471
Atomization enthalpy at 298.15 K (kcal/mol): -1723.889587255
Atomization free energy at 298.15 K (kcal/mol): -1588.5534662071