Molecule SMILES: CC1=CCCCC1=O
Rotational constants A, B, C (GHz): 3.04054, 2.04534, 1.28577
Dipole moment mu (Debye): 3.2407
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 962.3192
Zero-point vibrational energy (Hartree): 0.154793
Internal energy at 0 K (Hartree): -347.857093
Internal energy at 298.15 K (Hartree): -347.849396
Enthalpy at 298.15 K (Hartree): -347.848451
Free energy at 298.15 K (Hartree): -347.889004
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1796.1692114201
Atomization energy at 298.15 K (kcal/mol): -1807.3376166021
Atomization enthalpy at 298.15 K (kcal/mol): -1817.413528615
Atomization free energy at 298.15 K (kcal/mol): -1676.0658713471