Molecule SMILES: CCC(CCC#C)C#C
Rotational constants A, B, C (GHz): 3.11231, 0.74847, 0.63182
Dipole moment mu (Debye): 0.858
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1792.304
Zero-point vibrational energy (Hartree): 0.178876
Internal energy at 0 K (Hartree): -349.897564
Internal energy at 298.15 K (Hartree): -349.886676
Enthalpy at 298.15 K (Hartree): -349.885732
Free energy at 298.15 K (Hartree): -349.933943
Heat capacity at 298.15 K (cal/mol K): 39.494
Atomization energy at 0 K (kcal/mol): -2054.05031006
Atomization energy at 298.15 K (kcal/mol): -2065.8832472731
Atomization enthalpy at 298.15 K (kcal/mol): -2077.738147301
Atomization free energy at 298.15 K (kcal/mol): -1914.5086236941