Molecule SMILES: CC(C)CC(C)C#C
Rotational constants A, B, C (GHz): 3.512, 1.0217, 0.9485
Dipole moment mu (Debye): 0.7998
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1359.2234
Zero-point vibrational energy (Hartree): 0.19731
Internal energy at 0 K (Hartree): -313.050656
Internal energy at 298.15 K (Hartree): -313.04036
Enthalpy at 298.15 K (Hartree): -313.039416
Free energy at 298.15 K (Hartree): -313.085833
Heat capacity at 298.15 K (cal/mol K): 37.811
Atomization energy at 0 K (kcal/mol): -2053.622348922
Atomization energy at 298.15 K (kcal/mol): -2066.7146966981
Atomization enthalpy at 298.15 K (kcal/mol): -2079.16322024
Atomization free energy at 298.15 K (kcal/mol): -1909.082553371