Molecule SMILES: CCC#CC(C)C#CC
Rotational constants A, B, C (GHz): 2.49671, 0.64063, 0.53836
Dipole moment mu (Debye): 0.2221
Isotropic polarizability alpha (Bohr^3): 97.47
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2156.2371
Zero-point vibrational energy (Hartree): 0.179047
Internal energy at 0 K (Hartree): -349.913893
Internal energy at 298.15 K (Hartree): -349.902093
Enthalpy at 298.15 K (Hartree): -349.901149
Free energy at 298.15 K (Hartree): -349.955096
Heat capacity at 298.15 K (cal/mol K): 39.626
Atomization energy at 0 K (kcal/mol): -2064.296904521
Atomization energy at 298.15 K (kcal/mol): -2075.5575535261
Atomization enthalpy at 298.15 K (kcal/mol): -2087.412453554
Atomization free energy at 298.15 K (kcal/mol): -1927.7823215711