Molecule SMILES: CC1=CCC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.04041, 1.75177, 1.03393
Dipole moment mu (Debye): 3.3777
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1179.0859
Zero-point vibrational energy (Hartree): 0.159476
Internal energy at 0 K (Hartree): -385.926625
Internal energy at 298.15 K (Hartree): -385.918087
Enthalpy at 298.15 K (Hartree): -385.917143
Free energy at 298.15 K (Hartree): -385.95992
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1935.9531162601
Atomization energy at 298.15 K (kcal/mol): -1947.4829666261
Atomization enthalpy at 298.15 K (kcal/mol): -1958.151874644
Atomization free energy at 298.15 K (kcal/mol): -1807.5911302381