Molecule SMILES: CC1=CCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.2201, 1.68698, 1.00014
Dipole moment mu (Debye): 3.467
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1185.0451
Zero-point vibrational energy (Hartree): 0.159528
Internal energy at 0 K (Hartree): -423.076295
Internal energy at 298.15 K (Hartree): -423.067659
Enthalpy at 298.15 K (Hartree): -423.066715
Free energy at 298.15 K (Hartree): -423.109389
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1893.1965355271
Atomization energy at 298.15 K (kcal/mol): -1904.6642625021
Atomization enthalpy at 298.15 K (kcal/mol): -1915.33317052
Atomization free energy at 298.15 K (kcal/mol): -1764.4523965241