Molecule SMILES: OC(C#C)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.3296, 1.24995, 1.01062
Dipole moment mu (Debye): 1.3797
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1208.5836
Zero-point vibrational energy (Hartree): 0.107484
Internal energy at 0 K (Hartree): -383.369246
Internal energy at 298.15 K (Hartree): -383.359358
Enthalpy at 298.15 K (Hartree): -383.358414
Free energy at 298.15 K (Hartree): -383.403977
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1586.878017177
Atomization energy at 298.15 K (kcal/mol): -1594.0065194171
Atomization enthalpy at 298.15 K (kcal/mol): -1602.303443415
Atomization free energy at 298.15 K (kcal/mol): -1486.159057623