Molecule SMILES: CCC#CC(C)C#C
Rotational constants A, B, C (GHz): 3.96662, 0.87288, 0.76568
Dipole moment mu (Debye): 0.7456
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1535.5813
Zero-point vibrational energy (Hartree): 0.15071
Internal energy at 0 K (Hartree): -310.613998
Internal energy at 298.15 K (Hartree): -310.604071
Enthalpy at 298.15 K (Hartree): -310.603127
Free energy at 298.15 K (Hartree): -310.651491
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1780.300763828
Atomization energy at 298.15 K (kcal/mol): -1790.070451449
Atomization enthalpy at 298.15 K (kcal/mol): -1800.146990971
Atomization free energy at 298.15 K (kcal/mol): -1663.9562026651