Molecule SMILES: CCC(C#C)C#CCO
Rotational constants A, B, C (GHz): 2.95348, 0.679, 0.58009
Dipole moment mu (Debye): 1.4258
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1925.3951
Zero-point vibrational energy (Hartree): 0.155771
Internal energy at 0 K (Hartree): -385.8204
Internal energy at 298.15 K (Hartree): -385.809427
Enthalpy at 298.15 K (Hartree): -385.808483
Free energy at 298.15 K (Hartree): -385.858359
Heat capacity at 298.15 K (cal/mol K): 38.116
Atomization energy at 0 K (kcal/mol): -1869.2959727351
Atomization energy at 298.15 K (kcal/mol): -1879.2978386861
Atomization enthalpy at 298.15 K (kcal/mol): -1889.966746704
Atomization free energy at 298.15 K (kcal/mol): -1743.8606886891