Molecule SMILES: CCCCCC(C)C#C
Rotational constants A, B, C (GHz): 4.46223, 0.51069, 0.4734
Dipole moment mu (Debye): 0.7963
Isotropic polarizability alpha (Bohr^3): 96.66
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 2392.2244
Zero-point vibrational energy (Hartree): 0.226223
Internal energy at 0 K (Hartree): -352.339319
Internal energy at 298.15 K (Hartree): -352.327642
Enthalpy at 298.15 K (Hartree): -352.326697
Free energy at 298.15 K (Hartree): -352.377037
Heat capacity at 298.15 K (cal/mol K): 42.047
Atomization energy at 0 K (kcal/mol): -2330.570308527
Atomization energy at 298.15 K (kcal/mol): -2345.4623521151
Atomization enthalpy at 298.15 K (kcal/mol): -2359.688608654
Atomization free energy at 298.15 K (kcal/mol): -2165.126933168