Molecule SMILES: COCCCOCC#C
Rotational constants A, B, C (GHz): 10.22267, 0.42025, 0.40882
Dipole moment mu (Debye): 2.2172
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 2611.0435
Zero-point vibrational energy (Hartree): 0.178413
Internal energy at 0 K (Hartree): -424.163152
Internal energy at 298.15 K (Hartree): -424.15189
Enthalpy at 298.15 K (Hartree): -424.150946
Free energy at 298.15 K (Hartree): -424.201224
Heat capacity at 298.15 K (cal/mol K): 37.986
Atomization energy at 0 K (kcal/mol): -1947.3574648261
Atomization energy at 298.15 K (kcal/mol): -1958.9544586551
Atomization enthalpy at 298.15 K (kcal/mol): -1970.809358683
Atomization free energy at 298.15 K (kcal/mol): -1808.3661038531