Molecule SMILES: CC(C)(C)C#CC#C
Rotational constants A, B, C (GHz): 4.50433, 0.90703, 0.90701
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1371.9317
Zero-point vibrational energy (Hartree): 0.150203
Internal energy at 0 K (Hartree): -310.629561
Internal energy at 298.15 K (Hartree): -310.619936
Enthalpy at 298.15 K (Hartree): -310.618992
Free energy at 298.15 K (Hartree): -310.663367
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -1790.0666863951
Atomization energy at 298.15 K (kcal/mol): -1800.0258817341
Atomization enthalpy at 298.15 K (kcal/mol): -1810.102421256
Atomization free energy at 298.15 K (kcal/mol): -1671.408499549