Molecule SMILES: CC#CC#CC#CC
Rotational constants A, B, C (GHz): 80.02236, 0.49937, 0.49937
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 113.25
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 2173.8255
Zero-point vibrational energy (Hartree): 0.104726
Internal energy at 0 K (Hartree): -308.21995
Internal energy at 298.15 K (Hartree): -308.210488
Enthalpy at 298.15 K (Hartree): -308.209543
Free energy at 298.15 K (Hartree): -308.255531
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1533.717337224
Atomization energy at 298.15 K (kcal/mol): -1540.2246055541
Atomization enthalpy at 298.15 K (kcal/mol): -1547.928533547
Atomization free energy at 298.15 K (kcal/mol): -1442.9149023971