Molecule SMILES: CC12C3C1C(C3O)C2=O
Rotational constants A, B, C (GHz): 2.96144, 1.5052, 1.159
Dipole moment mu (Debye): 3.5702
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1064.6868
Zero-point vibrational energy (Hartree): 0.135018
Internal energy at 0 K (Hartree): -421.795893
Internal energy at 298.15 K (Hartree): -421.787854
Enthalpy at 298.15 K (Hartree): -421.78691
Free energy at 298.15 K (Hartree): -421.828215
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1717.584376823
Atomization energy at 298.15 K (kcal/mol): -1727.6496211831
Atomization enthalpy at 298.15 K (kcal/mol): -1737.132537191
Atomization free energy at 298.15 K (kcal/mol): -1601.7267626441