Molecule SMILES: O=CC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.77653, 1.67952, 1.20255
Dipole moment mu (Debye): 3.141
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 996.7183
Zero-point vibrational energy (Hartree): 0.112189
Internal energy at 0 K (Hartree): -420.603951
Internal energy at 298.15 K (Hartree): -420.596652
Enthalpy at 298.15 K (Hartree): -420.595708
Free energy at 298.15 K (Hartree): -420.635979
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1597.4816642591
Atomization energy at 298.15 K (kcal/mol): -1606.2341597911
Atomization enthalpy at 298.15 K (kcal/mol): -1614.531083789
Atomization free energy at 298.15 K (kcal/mol): -1494.8105242061