Molecule SMILES: CCC#CCC#CCC
Rotational constants A, B, C (GHz): 6.63281, 0.4229, 0.40248
Dipole moment mu (Debye): 0.1317
Isotropic polarizability alpha (Bohr^3): 97.84
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 2777.3687
Zero-point vibrational energy (Hartree): 0.179815
Internal energy at 0 K (Hartree): -349.911794
Internal energy at 298.15 K (Hartree): -349.900324
Enthalpy at 298.15 K (Hartree): -349.89938
Free energy at 298.15 K (Hartree): -349.951134
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2062.97976313
Atomization energy at 298.15 K (kcal/mol): -2074.4474901051
Atomization enthalpy at 298.15 K (kcal/mol): -2086.302390133
Atomization free energy at 298.15 K (kcal/mol): -1925.2961309131