Molecule SMILES: CCC(C#C)C(C)(C)C
Rotational constants A, B, C (GHz): 1.94666, 1.2889, 0.96407
Dipole moment mu (Debye): 0.5262
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1410.4249
Zero-point vibrational energy (Hartree): 0.225024
Internal energy at 0 K (Hartree): -352.339017
Internal energy at 298.15 K (Hartree): -352.327436
Enthalpy at 298.15 K (Hartree): -352.326492
Free energy at 298.15 K (Hartree): -352.374972
Heat capacity at 298.15 K (cal/mol K): 43.747
Atomization energy at 0 K (kcal/mol): -2330.3808008091
Atomization energy at 298.15 K (kcal/mol): -2345.3330852611
Atomization enthalpy at 298.15 K (kcal/mol): -2359.559969309
Atomization free energy at 298.15 K (kcal/mol): -2163.8311270831