Molecule SMILES: CCC(CC)CCC#C
Rotational constants A, B, C (GHz): 2.13368, 0.78716, 0.61243
Dipole moment mu (Debye): 0.9021
Isotropic polarizability alpha (Bohr^3): 95.9
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1911.2564
Zero-point vibrational energy (Hartree): 0.226061
Internal energy at 0 K (Hartree): -352.336041
Internal energy at 298.15 K (Hartree): -352.324359
Enthalpy at 298.15 K (Hartree): -352.323415
Free energy at 298.15 K (Hartree): -352.373776
Heat capacity at 298.15 K (cal/mol K): 42.174
Atomization energy at 0 K (kcal/mol): -2328.5133340251
Atomization energy at 298.15 K (kcal/mol): -2343.4022400681
Atomization enthalpy at 298.15 K (kcal/mol): -2357.629124116
Atomization free energy at 298.15 K (kcal/mol): -2163.0806263191