Molecule SMILES: CCC#CCC#C
Rotational constants A, B, C (GHz): 7.90373, 0.96804, 0.92494
Dipole moment mu (Debye): 0.7323
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1259.2654
Zero-point vibrational energy (Hartree): 0.122515
Internal energy at 0 K (Hartree): -271.324234
Internal energy at 298.15 K (Hartree): -271.315706
Enthalpy at 298.15 K (Hartree): -271.314762
Free energy at 298.15 K (Hartree): -271.358919
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1502.661916814
Atomization energy at 298.15 K (kcal/mol): -1510.643203785
Atomization enthalpy at 298.15 K (kcal/mol): -1518.941382801
Atomization free energy at 298.15 K (kcal/mol): -1407.053390556