Molecule SMILES: C#CC1CC1C#C
Rotational constants A, B, C (GHz): 3.84119, 2.37428, 1.62106
Dipole moment mu (Debye): 0.8669
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 752.2044
Zero-point vibrational energy (Hartree): 0.099647
Internal energy at 0 K (Hartree): -270.099401
Internal energy at 298.15 K (Hartree): -270.092307
Enthalpy at 298.15 K (Hartree): -270.091363
Free energy at 298.15 K (Hartree): -270.130219
Heat capacity at 298.15 K (cal/mol K): 26.503
Atomization energy at 0 K (kcal/mol): -1361.919805731
Atomization energy at 298.15 K (kcal/mol): -1369.02383512
Atomization enthalpy at 298.15 K (kcal/mol): -1376.136022126
Atomization free energy at 298.15 K (kcal/mol): -1277.255663942