Molecule SMILES: CC1CC11C=CCC1=O
Rotational constants A, B, C (GHz): 2.61642, 1.48573, 1.12021
Dipole moment mu (Debye): 2.61
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1145.6228
Zero-point vibrational energy (Hartree): 0.159028
Internal energy at 0 K (Hartree): -385.920058
Internal energy at 298.15 K (Hartree): -385.911667
Enthalpy at 298.15 K (Hartree): -385.910723
Free energy at 298.15 K (Hartree): -385.952974
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1931.832264657
Atomization energy at 298.15 K (kcal/mol): -1943.4543588461
Atomization enthalpy at 298.15 K (kcal/mol): -1954.123266864
Atomization free energy at 298.15 K (kcal/mol): -1803.2324527241