Molecule SMILES: CCC(C)CCCC#C
Rotational constants A, B, C (GHz): 5.12161, 0.51104, 0.48664
Dipole moment mu (Debye): 0.8756
Isotropic polarizability alpha (Bohr^3): 96.28
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 2325.3894
Zero-point vibrational energy (Hartree): 0.225906
Internal energy at 0 K (Hartree): -352.338334
Internal energy at 298.15 K (Hartree): -352.326593
Enthalpy at 298.15 K (Hartree): -352.325649
Free energy at 298.15 K (Hartree): -352.376352
Heat capacity at 298.15 K (cal/mol K): 42.154
Atomization energy at 0 K (kcal/mol): -2329.952212162
Atomization energy at 298.15 K (kcal/mol): -2344.8040951741
Atomization enthalpy at 298.15 K (kcal/mol): -2359.030979222
Atomization free energy at 298.15 K (kcal/mol): -2164.6970895031