Molecule SMILES: OC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 4.71566, 0.93369, 0.80382
Dipole moment mu (Debye): 1.3114
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1324.0996
Zero-point vibrational energy (Hartree): 0.08013
Internal energy at 0 K (Hartree): -344.096459
Internal energy at 298.15 K (Hartree): -344.087911
Enthalpy at 298.15 K (Hartree): -344.086967
Free energy at 298.15 K (Hartree): -344.129709
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1319.892390456
Atomization energy at 298.15 K (kcal/mol): -1325.1954690151
Atomization enthalpy at 298.15 K (kcal/mol): -1331.714032507
Atomization free energy at 298.15 K (kcal/mol): -1240.74217025