Molecule SMILES: CC(C)CCCC#C
Rotational constants A, B, C (GHz): 5.76135, 0.71392, 0.66254
Dipole moment mu (Debye): 0.8291
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1731.9186
Zero-point vibrational energy (Hartree): 0.197546
Internal energy at 0 K (Hartree): -313.051443
Internal energy at 298.15 K (Hartree): -313.041133
Enthalpy at 298.15 K (Hartree): -313.040189
Free energy at 298.15 K (Hartree): -313.087072
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -2054.116198505
Atomization energy at 298.15 K (kcal/mol): -2067.1997611551
Atomization enthalpy at 298.15 K (kcal/mol): -2079.648284697
Atomization free energy at 298.15 K (kcal/mol): -1909.860037022