Molecule SMILES: CCC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 3.17957, 0.73421, 0.61431
Dipole moment mu (Debye): 0.973
Isotropic polarizability alpha (Bohr^3): 97.35
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1781.0194
Zero-point vibrational energy (Hartree): 0.131971
Internal energy at 0 K (Hartree): -347.467543
Internal energy at 298.15 K (Hartree): -347.457312
Enthalpy at 298.15 K (Hartree): -347.456368
Free energy at 298.15 K (Hartree): -347.503124
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1784.893502199
Atomization energy at 298.15 K (kcal/mol): -1793.5845018491
Atomization enthalpy at 298.15 K (kcal/mol): -1803.067417857
Atomization free energy at 298.15 K (kcal/mol): -1671.5929871951