Molecule SMILES: CCCCC#CCC#C
Rotational constants A, B, C (GHz): 8.14167, 0.41833, 0.40392
Dipole moment mu (Debye): 0.9231
Isotropic polarizability alpha (Bohr^3): 94.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 2693.6083
Zero-point vibrational energy (Hartree): 0.179323
Internal energy at 0 K (Hartree): -349.90146
Internal energy at 298.15 K (Hartree): -349.890265
Enthalpy at 298.15 K (Hartree): -349.889321
Free energy at 298.15 K (Hartree): -349.940071
Heat capacity at 298.15 K (cal/mol K): 38.882
Atomization energy at 0 K (kcal/mol): -2056.495085124
Atomization energy at 298.15 K (kcal/mol): -2068.1353770741
Atomization enthalpy at 298.15 K (kcal/mol): -2079.990277102
Atomization free energy at 298.15 K (kcal/mol): -1918.353998846