Molecule SMILES: C#CCCC1CCCC1
Rotational constants A, B, C (GHz): 5.16846, 0.66527, 0.61692
Dipole moment mu (Debye): 0.9367
Isotropic polarizability alpha (Bohr^3): 92.0
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1843.4606
Zero-point vibrational energy (Hartree): 0.206181
Internal energy at 0 K (Hartree): -351.145043
Internal energy at 298.15 K (Hartree): -351.135232
Enthalpy at 298.15 K (Hartree): -351.134287
Free energy at 298.15 K (Hartree): -351.18102
Heat capacity at 298.15 K (cal/mol K): 36.325
Atomization energy at 0 K (kcal/mol): -2209.002989957
Atomization energy at 298.15 K (kcal/mol): -2223.2888598511
Atomization enthalpy at 298.15 K (kcal/mol): -2236.32912438
Atomization free energy at 298.15 K (kcal/mol): -2055.838083201