Molecule SMILES: CCC#CCC#CC#C
Rotational constants A, B, C (GHz): 5.61602, 0.47049, 0.43763
Dipole moment mu (Debye): 1.2415
Isotropic polarizability alpha (Bohr^3): 99.67
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2432.3612
Zero-point vibrational energy (Hartree): 0.132653
Internal energy at 0 K (Hartree): -347.476672
Internal energy at 298.15 K (Hartree): -347.46623
Enthalpy at 298.15 K (Hartree): -347.465286
Free energy at 298.15 K (Hartree): -347.514111
Heat capacity at 298.15 K (cal/mol K): 36.132
Atomization energy at 0 K (kcal/mol): -1790.6220318601
Atomization energy at 298.15 K (kcal/mol): -1799.1806271111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.663543119
Atomization free energy at 298.15 K (kcal/mol): -1678.4874285781