Molecule SMILES: CCC(C)(C)C#CC#C
Rotational constants A, B, C (GHz): 3.47545, 0.7105, 0.68171
Dipole moment mu (Debye): 1.2942
Isotropic polarizability alpha (Bohr^3): 102.17
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1765.1709
Zero-point vibrational energy (Hartree): 0.178683
Internal energy at 0 K (Hartree): -349.915203
Internal energy at 298.15 K (Hartree): -349.9042
Enthalpy at 298.15 K (Hartree): -349.903256
Free energy at 298.15 K (Hartree): -349.951085
Heat capacity at 298.15 K (cal/mol K): 40.531
Atomization energy at 0 K (kcal/mol): -2065.1189413111
Atomization energy at 298.15 K (kcal/mol): -2076.8797149891
Atomization enthalpy at 298.15 K (kcal/mol): -2088.734615017
Atomization free energy at 298.15 K (kcal/mol): -1925.265382972