Molecule SMILES: CCCCC#CCC
Rotational constants A, B, C (GHz): 7.28317, 0.54766, 0.53691
Dipole moment mu (Debye): 0.148
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 2182.2007
Zero-point vibrational energy (Hartree): 0.198381
Internal energy at 0 K (Hartree): -313.061893
Internal energy at 298.15 K (Hartree): -313.051241
Enthalpy at 298.15 K (Hartree): -313.050297
Free energy at 298.15 K (Hartree): -313.100164
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -2060.673667555
Atomization energy at 298.15 K (kcal/mol): -2073.5426221271
Atomization enthalpy at 298.15 K (kcal/mol): -2085.991145669
Atomization free energy at 298.15 K (kcal/mol): -1918.0753848501