Molecule SMILES: CC1=CCCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.14509, 1.22052, 0.92646
Dipole moment mu (Debye): 3.6401
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1272.3618
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -385.933213
Internal energy at 298.15 K (Hartree): -385.92475
Enthalpy at 298.15 K (Hartree): -385.923806
Free energy at 298.15 K (Hartree): -385.966421
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1940.0871455521
Atomization energy at 298.15 K (kcal/mol): -1951.6640590931
Atomization enthalpy at 298.15 K (kcal/mol): -1962.332967111
Atomization free energy at 298.15 K (kcal/mol): -1811.6705662471