Molecule SMILES: CCC(CC)C#CC#C
Rotational constants A, B, C (GHz): 1.84499, 0.94399, 0.65186
Dipole moment mu (Debye): 1.1532
Isotropic polarizability alpha (Bohr^3): 101.48
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1759.8233
Zero-point vibrational energy (Hartree): 0.179341
Internal energy at 0 K (Hartree): -349.917197
Internal energy at 298.15 K (Hartree): -349.906212
Enthalpy at 298.15 K (Hartree): -349.905268
Free energy at 298.15 K (Hartree): -349.953781
Heat capacity at 298.15 K (cal/mol K): 39.437
Atomization energy at 0 K (kcal/mol): -2066.370194257
Atomization energy at 298.15 K (kcal/mol): -2078.1422630971
Atomization enthalpy at 298.15 K (kcal/mol): -2089.997163125
Atomization free energy at 298.15 K (kcal/mol): -1926.9571472361