Molecule SMILES: CC1=CCC2(C1=O)CC2
Rotational constants A, B, C (GHz): 2.9703, 1.45634, 1.07211
Dipole moment mu (Debye): 3.1242
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1158.5686
Zero-point vibrational energy (Hartree): 0.159299
Internal energy at 0 K (Hartree): -385.931402
Internal energy at 298.15 K (Hartree): -385.922862
Enthalpy at 298.15 K (Hartree): -385.921918
Free energy at 298.15 K (Hartree): -385.964674
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1938.9507267531
Atomization energy at 298.15 K (kcal/mol): -1950.4793221011
Atomization enthalpy at 298.15 K (kcal/mol): -1961.148230119
Atomization free energy at 298.15 K (kcal/mol): -1810.5743080241