Molecule SMILES: CCC(C)C#CCC#C
Rotational constants A, B, C (GHz): 4.59711, 0.56266, 0.51946
Dipole moment mu (Debye): 0.7855
Isotropic polarizability alpha (Bohr^3): 94.07
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 2156.9781
Zero-point vibrational energy (Hartree): 0.179002
Internal energy at 0 K (Hartree): -349.900952
Internal energy at 298.15 K (Hartree): -349.889737
Enthalpy at 298.15 K (Hartree): -349.888793
Free energy at 298.15 K (Hartree): -349.939564
Heat capacity at 298.15 K (cal/mol K): 39.517
Atomization energy at 0 K (kcal/mol): -2056.1763105521
Atomization energy at 298.15 K (kcal/mol): -2067.8040523221
Atomization enthalpy at 298.15 K (kcal/mol): -2079.65895235
Atomization free energy at 298.15 K (kcal/mol): -1918.0358517831