Molecule SMILES: CCC(C)CCC#C
Rotational constants A, B, C (GHz): 5.44375, 0.7751, 0.713
Dipole moment mu (Debye): 0.8848
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1630.7838
Zero-point vibrational energy (Hartree): 0.197523
Internal energy at 0 K (Hartree): -313.049846
Internal energy at 298.15 K (Hartree): -313.039472
Enthalpy at 298.15 K (Hartree): -313.038528
Free energy at 298.15 K (Hartree): -313.085572
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -2053.114066632
Atomization energy at 298.15 K (kcal/mol): -2066.1574687061
Atomization enthalpy at 298.15 K (kcal/mol): -2078.605992248
Atomization free energy at 298.15 K (kcal/mol): -1908.9187735221