Molecule SMILES: C#CC#CC#C
Rotational constants A, B, C (GHz): 619867.68314, 1.33455, 1.33454
Dipole moment mu (Debye): 0.0151
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 802.1485
Zero-point vibrational energy (Hartree): 0.046718
Internal energy at 0 K (Hartree): -229.615446
Internal energy at 298.15 K (Hartree): -229.609222
Enthalpy at 298.15 K (Hartree): -229.608278
Free energy at 298.15 K (Hartree): -229.639949
Heat capacity at 298.15 K (cal/mol K): 21.875
Atomization energy at 0 K (kcal/mol): -962.766978412
Atomization energy at 298.15 K (kcal/mol): -965.973549402
Atomization enthalpy at 298.15 K (kcal/mol): -970.121383892
Atomization free energy at 298.15 K (kcal/mol): -910.009159237