Molecule SMILES: CC1=C(C(=O)C(=O)C1)C
Rotational constants A, B, C (GHz): 2.32537, 1.58313, 0.9585
Dipole moment mu (Debye): 5.5698
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1422
Electronic spatial extent r2 (Bohr^2): 1196.9668
Zero-point vibrational energy (Hartree): 0.133882
Internal energy at 0 K (Hartree): -421.888078
Internal energy at 298.15 K (Hartree): -421.878873
Enthalpy at 298.15 K (Hartree): -421.877929
Free energy at 298.15 K (Hartree): -421.922746
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1775.4312939881
Atomization energy at 298.15 K (kcal/mol): -1784.7648628541
Atomization enthalpy at 298.15 K (kcal/mol): -1794.247778862
Atomization free energy at 298.15 K (kcal/mol): -1661.0458159231