Molecule SMILES: CC#CC(C)C(C)C
Rotational constants A, B, C (GHz): 3.31354, 1.08907, 0.86285
Dipole moment mu (Debye): 0.2123
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1422.3991
Zero-point vibrational energy (Hartree): 0.197237
Internal energy at 0 K (Hartree): -313.062333
Internal energy at 298.15 K (Hartree): -313.051522
Enthalpy at 298.15 K (Hartree): -313.050578
Free energy at 298.15 K (Hartree): -313.099362
Heat capacity at 298.15 K (cal/mol K): 37.956
Atomization energy at 0 K (kcal/mol): -2060.9497715151
Atomization energy at 298.15 K (kcal/mol): -2073.718952156
Atomization enthalpy at 298.15 K (kcal/mol): -2086.167475698
Atomization free energy at 298.15 K (kcal/mol): -1917.572122632