Molecule SMILES: CCC(C)(C)CC#C
Rotational constants A, B, C (GHz): 4.15459, 1.11288, 1.10387
Dipole moment mu (Debye): 0.6671
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1218.0776
Zero-point vibrational energy (Hartree): 0.197126
Internal energy at 0 K (Hartree): -313.051009
Internal energy at 298.15 K (Hartree): -313.04088
Enthalpy at 298.15 K (Hartree): -313.039936
Free energy at 298.15 K (Hartree): -313.08513
Heat capacity at 298.15 K (cal/mol K): 38.145
Atomization energy at 0 K (kcal/mol): -2053.8438595991
Atomization energy at 298.15 K (kcal/mol): -2067.0410013781
Atomization enthalpy at 298.15 K (kcal/mol): -2079.48952492
Atomization free energy at 298.15 K (kcal/mol): -1908.641414544