Molecule SMILES: CCC(C#C)C#CC
Rotational constants A, B, C (GHz): 3.14881, 1.08858, 0.84419
Dipole moment mu (Debye): 0.7162
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1395.3948
Zero-point vibrational energy (Hartree): 0.150261
Internal energy at 0 K (Hartree): -310.615214
Internal energy at 298.15 K (Hartree): -310.605091
Enthalpy at 298.15 K (Hartree): -310.604147
Free energy at 298.15 K (Hartree): -310.651675
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1781.063814772
Atomization energy at 298.15 K (kcal/mol): -1790.7105106291
Atomization enthalpy at 298.15 K (kcal/mol): -1800.787050151
Atomization free energy at 298.15 K (kcal/mol): -1664.0716643211