Molecule SMILES: CCC#CC(C)CC#C
Rotational constants A, B, C (GHz): 4.46569, 0.57241, 0.53451
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 95.58
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 2121.7795
Zero-point vibrational energy (Hartree): 0.179162
Internal energy at 0 K (Hartree): -349.907594
Internal energy at 298.15 K (Hartree): -349.896397
Enthalpy at 298.15 K (Hartree): -349.895452
Free energy at 298.15 K (Hartree): -349.945762
Heat capacity at 298.15 K (cal/mol K): 39.452
Atomization energy at 0 K (kcal/mol): -2060.3442253301
Atomization energy at 298.15 K (kcal/mol): -2071.9832622621
Atomization enthalpy at 298.15 K (kcal/mol): -2083.837534781
Atomization free energy at 298.15 K (kcal/mol): -1921.9251525651