Molecule SMILES: CC#CCC(C)C#CC
Rotational constants A, B, C (GHz): 5.46725, 0.53714, 0.50312
Dipole moment mu (Debye): 0.044
Isotropic polarizability alpha (Bohr^3): 98.42
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 2238.994
Zero-point vibrational energy (Hartree): 0.178683
Internal energy at 0 K (Hartree): -349.919397
Internal energy at 298.15 K (Hartree): -349.907479
Enthalpy at 298.15 K (Hartree): -349.906535
Free energy at 298.15 K (Hartree): -349.959491
Heat capacity at 298.15 K (cal/mol K): 39.785
Atomization energy at 0 K (kcal/mol): -2067.750714057
Atomization energy at 298.15 K (kcal/mol): -2078.9373170001
Atomization enthalpy at 298.15 K (kcal/mol): -2090.792217028
Atomization free energy at 298.15 K (kcal/mol): -1930.5402236261