Molecule SMILES: CCC(C#C)C#C
Rotational constants A, B, C (GHz): 3.26113, 2.14596, 1.36611
Dipole moment mu (Debye): 0.6598
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 881.065
Zero-point vibrational energy (Hartree): 0.121954
Internal energy at 0 K (Hartree): -271.315027
Internal energy at 298.15 K (Hartree): -271.30679
Enthalpy at 298.15 K (Hartree): -271.305846
Free energy at 298.15 K (Hartree): -271.347185
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1496.884441451
Atomization energy at 298.15 K (kcal/mol): -1505.048333541
Atomization enthalpy at 298.15 K (kcal/mol): -1513.346512557
Atomization free energy at 298.15 K (kcal/mol): -1399.6901999501