Molecule SMILES: CC#CCC(C)C#C
Rotational constants A, B, C (GHz): 6.23853, 0.82148, 0.75374
Dipole moment mu (Debye): 0.8882
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1510.3962
Zero-point vibrational energy (Hartree): 0.150376
Internal energy at 0 K (Hartree): -310.619753
Internal energy at 298.15 K (Hartree): -310.609724
Enthalpy at 298.15 K (Hartree): -310.60878
Free energy at 298.15 K (Hartree): -310.655643
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1783.912078123
Atomization energy at 298.15 K (kcal/mol): -1793.6177598261
Atomization enthalpy at 298.15 K (kcal/mol): -1803.694299348
Atomization free energy at 298.15 K (kcal/mol): -1666.561620033