Molecule SMILES: C#CCC#CC#CCO
Rotational constants A, B, C (GHz): 7.36762, 0.42608, 0.41497
Dipole moment mu (Debye): 1.4607
Isotropic polarizability alpha (Bohr^3): 95.62
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 2514.4439
Zero-point vibrational energy (Hartree): 0.10908
Internal energy at 0 K (Hartree): -383.391498
Internal energy at 298.15 K (Hartree): -383.381238
Enthalpy at 298.15 K (Hartree): -383.380294
Free energy at 298.15 K (Hartree): -383.429541
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1600.8413474451
Atomization energy at 298.15 K (kcal/mol): -1607.7364163371
Atomization enthalpy at 298.15 K (kcal/mol): -1616.033340335
Atomization free energy at 298.15 K (kcal/mol): -1502.200697699