Molecule SMILES: CC1=CCC=CCC1=O
Rotational constants A, B, C (GHz): 2.46595, 1.59165, 1.04192
Dipole moment mu (Debye): 3.158
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1166.4226
Zero-point vibrational energy (Hartree): 0.159429
Internal energy at 0 K (Hartree): -385.925537
Internal energy at 298.15 K (Hartree): -385.916938
Enthalpy at 298.15 K (Hartree): -385.915994
Free energy at 298.15 K (Hartree): -385.958959
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1935.2703864681
Atomization energy at 298.15 K (kcal/mol): -1946.7619587851
Atomization enthalpy at 298.15 K (kcal/mol): -1957.430866803
Atomization free energy at 298.15 K (kcal/mol): -1806.9880940891