Molecule SMILES: CCC1=CCCC(O)C1
Rotational constants A, B, C (GHz): 2.51745, 1.1075, 0.83526
Dipole moment mu (Debye): 1.2527
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1463.568
Zero-point vibrational energy (Hartree): 0.206505
Internal energy at 0 K (Hartree): -388.318213
Internal energy at 298.15 K (Hartree): -388.308659
Enthalpy at 298.15 K (Hartree): -388.307715
Free energy at 298.15 K (Hartree): -388.352557
Heat capacity at 298.15 K (cal/mol K): 36.601
Atomization energy at 0 K (kcal/mol): -2180.9928707241
Atomization energy at 298.15 K (kcal/mol): -2195.4393829221
Atomization enthalpy at 298.15 K (kcal/mol): -2208.48027496
Atomization free energy at 298.15 K (kcal/mol): -2026.5472180991