Molecule SMILES: CCC(C)CC#CC
Rotational constants A, B, C (GHz): 5.62954, 0.7487, 0.70724
Dipole moment mu (Debye): 0.1398
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1698.5671
Zero-point vibrational energy (Hartree): 0.19754
Internal energy at 0 K (Hartree): -313.062528
Internal energy at 298.15 K (Hartree): -313.051723
Enthalpy at 298.15 K (Hartree): -313.050779
Free energy at 298.15 K (Hartree): -313.099927
Heat capacity at 298.15 K (cal/mol K): 37.351
Atomization energy at 0 K (kcal/mol): -2061.07213577
Atomization energy at 298.15 K (kcal/mol): -2073.845081465
Atomization enthalpy at 298.15 K (kcal/mol): -2086.293605007
Atomization free energy at 298.15 K (kcal/mol): -1917.926665217