Molecule SMILES: CCCC#CCCO
Rotational constants A, B, C (GHz): 12.92833, 0.51365, 0.50168
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 2208.3182
Zero-point vibrational energy (Hartree): 0.174912
Internal energy at 0 K (Hartree): -348.98266
Internal energy at 298.15 K (Hartree): -348.972201
Enthalpy at 298.15 K (Hartree): -348.971257
Free energy at 298.15 K (Hartree): -349.020604
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1874.6210141091
Atomization energy at 298.15 K (kcal/mol): -1885.8333449211
Atomization enthalpy at 298.15 K (kcal/mol): -1897.095876453
Atomization free energy at 298.15 K (kcal/mol): -1744.9324740611