Molecule SMILES: CC(C)(C)C#CCC#C
Rotational constants A, B, C (GHz): 3.31484, 0.68038, 0.64777
Dipole moment mu (Debye): 0.6335
Isotropic polarizability alpha (Bohr^3): 93.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1850.2338
Zero-point vibrational energy (Hartree): 0.178085
Internal energy at 0 K (Hartree): -349.903392
Internal energy at 298.15 K (Hartree): -349.892149
Enthalpy at 298.15 K (Hartree): -349.891205
Free energy at 298.15 K (Hartree): -349.94204
Heat capacity at 298.15 K (cal/mol K): 40.561
Atomization energy at 0 K (kcal/mol): -2057.707432512
Atomization energy at 298.15 K (kcal/mol): -2069.3176040301
Atomization enthalpy at 298.15 K (kcal/mol): -2081.172504058
Atomization free energy at 298.15 K (kcal/mol): -1919.5895640671