Molecule SMILES: CC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 6.66913, 1.47059, 1.41363
Dipole moment mu (Debye): 3.4262
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 901.5797
Zero-point vibrational energy (Hartree): 0.130797
Internal energy at 0 K (Hartree): -346.550493
Internal energy at 298.15 K (Hartree): -346.543921
Enthalpy at 298.15 K (Hartree): -346.542977
Free energy at 298.15 K (Hartree): -346.581035
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1604.1175719341
Atomization energy at 298.15 K (kcal/mol): -1614.2148192531
Atomization enthalpy at 298.15 K (kcal/mol): -1623.105366765
Atomization free energy at 298.15 K (kcal/mol): -1496.526133812