Molecule SMILES: CC#CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.69503, 1.29615, 0.91894
Dipole moment mu (Debye): 0.9119
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1241.0684
Zero-point vibrational energy (Hartree): 0.102752
Internal energy at 0 K (Hartree): -308.160558
Internal energy at 298.15 K (Hartree): -308.151172
Enthalpy at 298.15 K (Hartree): -308.150228
Free energy at 298.15 K (Hartree): -308.196078
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1496.448322696
Atomization energy at 298.15 K (kcal/mol): -1503.00328171
Atomization enthalpy at 298.15 K (kcal/mol): -1510.707837212
Atomization free energy at 298.15 K (kcal/mol): -1405.60760982