Molecule SMILES: CCC(C)CC(C)C#C
Rotational constants A, B, C (GHz): 2.50322, 0.81371, 0.73695
Dipole moment mu (Debye): 0.5232
Isotropic polarizability alpha (Bohr^3): 94.95
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1741.926
Zero-point vibrational energy (Hartree): 0.225647
Internal energy at 0 K (Hartree): -352.33927
Internal energy at 298.15 K (Hartree): -352.327551
Enthalpy at 298.15 K (Hartree): -352.326607
Free energy at 298.15 K (Hartree): -352.376877
Heat capacity at 298.15 K (cal/mol K): 42.73
Atomization energy at 0 K (kcal/mol): -2330.539560586
Atomization energy at 298.15 K (kcal/mol): -2345.4052487961
Atomization enthalpy at 298.15 K (kcal/mol): -2359.632132844
Atomization free energy at 298.15 K (kcal/mol): -2165.026531728