Molecule SMILES: CC1=CCCC(O)C=C1
Rotational constants A, B, C (GHz): 2.98876, 1.17068, 0.8809
Dipole moment mu (Debye): 1.1804
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1351.7756
Zero-point vibrational energy (Hartree): 0.18306
Internal energy at 0 K (Hartree): -387.105811
Internal energy at 298.15 K (Hartree): -387.09677
Enthalpy at 298.15 K (Hartree): -387.095826
Free energy at 298.15 K (Hartree): -387.139577
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -2048.0513240201
Atomization energy at 298.15 K (kcal/mol): -2061.0426428471
Atomization enthalpy at 298.15 K (kcal/mol): -2072.897542875
Atomization free energy at 298.15 K (kcal/mol): -1906.613932965