Molecule SMILES: COCCC1=CCCC1
Rotational constants A, B, C (GHz): 4.70691, 0.65, 0.61656
Dipole moment mu (Debye): 1.0068
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1908.3847
Zero-point vibrational energy (Hartree): 0.205796
Internal energy at 0 K (Hartree): -388.299563
Internal energy at 298.15 K (Hartree): -388.289578
Enthalpy at 298.15 K (Hartree): -388.288634
Free energy at 298.15 K (Hartree): -388.335776
Heat capacity at 298.15 K (cal/mol K): 35.721
Atomization energy at 0 K (kcal/mol): -2169.289827874
Atomization energy at 298.15 K (kcal/mol): -2183.4658836931
Atomization enthalpy at 298.15 K (kcal/mol): -2196.506775731
Atomization free energy at 298.15 K (kcal/mol): -2016.0169895701