Molecule SMILES: O=C1C=CCCC1C#C
Rotational constants A, B, C (GHz): 2.81122, 1.42632, 0.98094
Dipole moment mu (Debye): 3.8582
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1170.5413
Zero-point vibrational energy (Hartree): 0.135905
Internal energy at 0 K (Hartree): -384.692773
Internal energy at 298.15 K (Hartree): -384.684584
Enthalpy at 298.15 K (Hartree): -384.68364
Free energy at 298.15 K (Hartree): -384.725636
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1789.551501506
Atomization energy at 298.15 K (kcal/mol): -1799.523247025
Atomization enthalpy at 298.15 K (kcal/mol): -1809.006163033
Atomization free energy at 298.15 K (kcal/mol): -1674.2893933681