Molecule SMILES: CC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.68625, 2.27353, 1.6885
Dipole moment mu (Debye): 3.585
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 808.1018
Zero-point vibrational energy (Hartree): 0.105804
Internal energy at 0 K (Hartree): -419.669103
Internal energy at 298.15 K (Hartree): -419.661729
Enthalpy at 298.15 K (Hartree): -419.660785
Free energy at 298.15 K (Hartree): -419.700624
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1405.5373288121
Atomization energy at 298.15 K (kcal/mol): -1413.352953407
Atomization enthalpy at 298.15 K (kcal/mol): -1421.057508909
Atomization free energy at 298.15 K (kcal/mol): -1311.419136429