Molecule SMILES: CC#CC(C)(C)C#C
Rotational constants A, B, C (GHz): 2.96333, 1.21454, 1.066
Dipole moment mu (Debye): 0.7471
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1228.1921
Zero-point vibrational energy (Hartree): 0.149495
Internal energy at 0 K (Hartree): -310.616182
Internal energy at 298.15 K (Hartree): -310.605987
Enthalpy at 298.15 K (Hartree): -310.605043
Free energy at 298.15 K (Hartree): -310.652158
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1781.671243484
Atomization energy at 298.15 K (kcal/mol): -1791.2727586931
Atomization enthalpy at 298.15 K (kcal/mol): -1801.349298215
Atomization free energy at 298.15 K (kcal/mol): -1664.374751168