Molecule SMILES: CCC#CCCC(C)C
Rotational constants A, B, C (GHz): 5.15825, 0.45704, 0.43427
Dipole moment mu (Debye): 0.1247
Isotropic polarizability alpha (Bohr^3): 100.31
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 2652.6007
Zero-point vibrational energy (Hartree): 0.226357
Internal energy at 0 K (Hartree): -352.350134
Internal energy at 298.15 K (Hartree): -352.338173
Enthalpy at 298.15 K (Hartree): -352.337229
Free energy at 298.15 K (Hartree): -352.389543
Heat capacity at 298.15 K (cal/mol K): 42.024
Atomization energy at 0 K (kcal/mol): -2337.3568183621
Atomization energy at 298.15 K (kcal/mol): -2352.0706493941
Atomization enthalpy at 298.15 K (kcal/mol): -2366.297533442
Atomization free energy at 298.15 K (kcal/mol): -2172.9745607221