Molecule SMILES: CC(C)C(C)C(C)C#C
Rotational constants A, B, C (GHz): 2.04692, 1.11422, 0.98237
Dipole moment mu (Debye): 0.4726
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1444.8237
Zero-point vibrational energy (Hartree): 0.225579
Internal energy at 0 K (Hartree): -352.336368
Internal energy at 298.15 K (Hartree): -352.324758
Enthalpy at 298.15 K (Hartree): -352.323814
Free energy at 298.15 K (Hartree): -352.372905
Heat capacity at 298.15 K (cal/mol K): 43.25
Atomization energy at 0 K (kcal/mol): -2328.718529468
Atomization energy at 298.15 K (kcal/mol): -2343.6526161591
Atomization enthalpy at 298.15 K (kcal/mol): -2357.879500207
Atomization free energy at 298.15 K (kcal/mol): -2162.5340659801