Molecule SMILES: CC#CC(C)C#C
Rotational constants A, B, C (GHz): 4.63524, 1.40461, 1.1336
Dipole moment mu (Debye): 0.7609
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1049.7488
Zero-point vibrational energy (Hartree): 0.121897
Internal energy at 0 K (Hartree): -271.326117
Internal energy at 298.15 K (Hartree): -271.317342
Enthalpy at 298.15 K (Hartree): -271.316398
Free energy at 298.15 K (Hartree): -271.360595
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1503.843516261
Atomization energy at 298.15 K (kcal/mol): -1511.669808509
Atomization enthalpy at 298.15 K (kcal/mol): -1519.967987525
Atomization free energy at 298.15 K (kcal/mol): -1408.10509564