Molecule SMILES: CC1=CCCC1(O)C=O
Rotational constants A, B, C (GHz): 2.23499, 1.53938, 1.21358
Dipole moment mu (Debye): 2.308
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1117.1049
Zero-point vibrational energy (Hartree): 0.157839
Internal energy at 0 K (Hartree): -423.059316
Internal energy at 298.15 K (Hartree): -423.050214
Enthalpy at 298.15 K (Hartree): -423.04927
Free energy at 298.15 K (Hartree): -423.093169
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1882.5420602161
Atomization energy at 298.15 K (kcal/mol): -1893.7173679971
Atomization enthalpy at 298.15 K (kcal/mol): -1904.386276015
Atomization free energy at 298.15 K (kcal/mol): -1754.2742005441