Molecule SMILES: CCCCCC#C
Rotational constants A, B, C (GHz): 13.55506, 0.81297, 0.7855
Dipole moment mu (Debye): 0.8418
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1453.9336
Zero-point vibrational energy (Hartree): 0.169602
Internal energy at 0 K (Hartree): -273.763107
Internal energy at 298.15 K (Hartree): -273.754104
Enthalpy at 298.15 K (Hartree): -273.75316
Free energy at 298.15 K (Hartree): -273.796843
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1777.373434343
Atomization energy at 298.15 K (kcal/mol): -1788.610865515
Atomization enthalpy at 298.15 K (kcal/mol): -1799.281028551
Atomization free energy at 298.15 K (kcal/mol): -1654.4274785001