Molecule SMILES: C#CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.7778, 2.77724, 1.46484
Dipole moment mu (Debye): 0.22
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 786.1834
Zero-point vibrational energy (Hartree): 0.074439
Internal energy at 0 K (Hartree): -268.85955
Internal energy at 298.15 K (Hartree): -268.852048
Enthalpy at 298.15 K (Hartree): -268.851104
Free energy at 298.15 K (Hartree): -268.890837
Heat capacity at 298.15 K (cal/mol K): 27.097
Atomization energy at 0 K (kcal/mol): -1211.753764486
Atomization energy at 298.15 K (kcal/mol): -1216.8246647151
Atomization enthalpy at 298.15 K (kcal/mol): -1222.750859711
Atomization free energy at 298.15 K (kcal/mol): -1140.75488619