Molecule SMILES: COCC#CCCCO
Rotational constants A, B, C (GHz): 6.78204, 0.38693, 0.37879
Dipole moment mu (Debye): 1.2949
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 2868.7618
Zero-point vibrational energy (Hartree): 0.179248
Internal energy at 0 K (Hartree): -424.177322
Internal energy at 298.15 K (Hartree): -424.165767
Enthalpy at 298.15 K (Hartree): -424.164823
Free energy at 298.15 K (Hartree): -424.217081
Heat capacity at 298.15 K (cal/mol K): 38.407
Atomization energy at 0 K (kcal/mol): -1956.2492673561
Atomization energy at 298.15 K (kcal/mol): -1967.6624010481
Atomization enthalpy at 298.15 K (kcal/mol): -1979.517301076
Atomization free energy at 298.15 K (kcal/mol): -1818.3165140661