Molecule SMILES: CCC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.40266, 1.58732, 1.02234
Dipole moment mu (Debye): 0.5918
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1227.0783
Zero-point vibrational energy (Hartree): 0.197438
Internal energy at 0 K (Hartree): -313.050924
Internal energy at 298.15 K (Hartree): -313.04067
Enthalpy at 298.15 K (Hartree): -313.039725
Free energy at 298.15 K (Hartree): -313.0857
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -2053.790521334
Atomization energy at 298.15 K (kcal/mol): -2066.909224488
Atomization enthalpy at 298.15 K (kcal/mol): -2079.357120521
Atomization free energy at 298.15 K (kcal/mol): -1908.999094674