Molecule SMILES: COCCOCCC#C
Rotational constants A, B, C (GHz): 12.16089, 0.42051, 0.4117
Dipole moment mu (Debye): 0.7644
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 2597.3863
Zero-point vibrational energy (Hartree): 0.178662
Internal energy at 0 K (Hartree): -424.169049
Internal energy at 298.15 K (Hartree): -424.157762
Enthalpy at 298.15 K (Hartree): -424.156818
Free energy at 298.15 K (Hartree): -424.207242
Heat capacity at 298.15 K (cal/mol K): 38.019
Atomization energy at 0 K (kcal/mol): -1951.057885399
Atomization energy at 298.15 K (kcal/mol): -1962.639191503
Atomization enthalpy at 298.15 K (kcal/mol): -1974.494091531
Atomization free energy at 298.15 K (kcal/mol): -1812.142453015