Molecule SMILES: CCC(C)(CC)C#C
Rotational constants A, B, C (GHz): 2.22143, 1.67287, 1.34617
Dipole moment mu (Debye): 0.6017
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1101.401
Zero-point vibrational energy (Hartree): 0.197191
Internal energy at 0 K (Hartree): -313.049138
Internal energy at 298.15 K (Hartree): -313.038864
Enthalpy at 298.15 K (Hartree): -313.03792
Free energy at 298.15 K (Hartree): -313.083411
Heat capacity at 298.15 K (cal/mol K): 38.316
Atomization energy at 0 K (kcal/mol): -2052.6697902601
Atomization energy at 298.15 K (kcal/mol): -2065.7759432341
Atomization enthalpy at 298.15 K (kcal/mol): -2078.224466776
Atomization free energy at 298.15 K (kcal/mol): -1907.5627265731