Molecule SMILES: COCCC#CCO
Rotational constants A, B, C (GHz): 7.63383, 0.57144, 0.55165
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1988.4212
Zero-point vibrational energy (Hartree): 0.150931
Internal energy at 0 K (Hartree): -384.889563
Internal energy at 298.15 K (Hartree): -384.879351
Enthalpy at 298.15 K (Hartree): -384.878407
Free energy at 298.15 K (Hartree): -384.927048
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1679.8685758871
Atomization energy at 298.15 K (kcal/mol): -1689.458168425
Atomization enthalpy at 298.15 K (kcal/mol): -1699.534707947
Atomization free energy at 298.15 K (kcal/mol): -1563.0069473081