Molecule SMILES: CCC(C)C#CC#C
Rotational constants A, B, C (GHz): 5.73256, 0.78473, 0.71255
Dipole moment mu (Debye): 1.3188
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1584.2353
Zero-point vibrational energy (Hartree): 0.150973
Internal energy at 0 K (Hartree): -310.627293
Internal energy at 298.15 K (Hartree): -310.61765
Enthalpy at 298.15 K (Hartree): -310.616706
Free energy at 298.15 K (Hartree): -310.661816
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1788.643495983
Atomization energy at 298.15 K (kcal/mol): -1798.5913961601
Atomization enthalpy at 298.15 K (kcal/mol): -1808.667935682
Atomization free energy at 298.15 K (kcal/mol): -1670.43523309