Molecule SMILES: CC(C#C)C#CCO
Rotational constants A, B, C (GHz): 3.94493, 0.87744, 0.75892
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1474.7923
Zero-point vibrational energy (Hartree): 0.127393
Internal energy at 0 K (Hartree): -346.531304
Internal energy at 298.15 K (Hartree): -346.52169
Enthalpy at 298.15 K (Hartree): -346.520746
Free energy at 298.15 K (Hartree): -346.567057
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1592.076301733
Atomization energy at 298.15 K (kcal/mol): -1600.264666674
Atomization enthalpy at 298.15 K (kcal/mol): -1609.155214186
Atomization free energy at 298.15 K (kcal/mol): -1487.75481301