Molecule SMILES: CCC(CC)CC#C
Rotational constants A, B, C (GHz): 2.16282, 1.39381, 0.92377
Dipole moment mu (Debye): 0.737
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1332.9925
Zero-point vibrational energy (Hartree): 0.197634
Internal energy at 0 K (Hartree): -313.049674
Internal energy at 298.15 K (Hartree): -313.039339
Enthalpy at 298.15 K (Hartree): -313.038395
Free energy at 298.15 K (Hartree): -313.08523
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -2053.006135084
Atomization energy at 298.15 K (kcal/mol): -2066.074010009
Atomization enthalpy at 298.15 K (kcal/mol): -2078.522533551
Atomization free energy at 298.15 K (kcal/mol): -1908.7041654441