Molecule SMILES: C#CCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.50039, 0.723, 0.71068
Dipole moment mu (Debye): 0.7756
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1645.8092
Zero-point vibrational energy (Hartree): 0.182708
Internal energy at 0 K (Hartree): -349.869338
Internal energy at 298.15 K (Hartree): -349.860674
Enthalpy at 298.15 K (Hartree): -349.85973
Free energy at 298.15 K (Hartree): -349.903422
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -2036.3382410261
Atomization energy at 298.15 K (kcal/mol): -2049.5667582551
Atomization enthalpy at 298.15 K (kcal/mol): -2061.421658283
Atomization free energy at 298.15 K (kcal/mol): -1895.356421505