Molecule SMILES: CCCC(C)C#CCC
Rotational constants A, B, C (GHz): 3.38495, 0.54153, 0.49312
Dipole moment mu (Debye): 0.0463
Isotropic polarizability alpha (Bohr^3): 100.11
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 2390.7381
Zero-point vibrational energy (Hartree): 0.226516
Internal energy at 0 K (Hartree): -352.349605
Internal energy at 298.15 K (Hartree): -352.337597
Enthalpy at 298.15 K (Hartree): -352.336653
Free energy at 298.15 K (Hartree): -352.388968
Heat capacity at 298.15 K (cal/mol K): 42.044
Atomization energy at 0 K (kcal/mol): -2337.024866101
Atomization energy at 298.15 K (kcal/mol): -2351.7092042101
Atomization enthalpy at 298.15 K (kcal/mol): -2365.936088258
Atomization free energy at 298.15 K (kcal/mol): -2172.613743047