Molecule SMILES: CCC(CC)(CC)C#C
Rotational constants A, B, C (GHz): 1.62819, 1.45441, 1.02981
Dipole moment mu (Debye): 0.559
Isotropic polarizability alpha (Bohr^3): 94.34
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1382.169
Zero-point vibrational energy (Hartree): 0.226069
Internal energy at 0 K (Hartree): -352.335771
Internal energy at 298.15 K (Hartree): -352.324278
Enthalpy at 298.15 K (Hartree): -352.323334
Free energy at 298.15 K (Hartree): -352.371676
Heat capacity at 298.15 K (cal/mol K): 43.067
Atomization energy at 0 K (kcal/mol): -2328.3439065951
Atomization energy at 298.15 K (kcal/mol): -2343.3514118391
Atomization enthalpy at 298.15 K (kcal/mol): -2357.578295887
Atomization free energy at 298.15 K (kcal/mol): -2161.762857419