Molecule SMILES: C1CCC#CCC=CC1
Rotational constants A, B, C (GHz): 2.33668, 1.56812, 1.0578
Dipole moment mu (Debye): 0.8728
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1193.5167
Zero-point vibrational energy (Hartree): 0.184726
Internal energy at 0 K (Hartree): -349.929765
Internal energy at 298.15 K (Hartree): -349.921276
Enthalpy at 298.15 K (Hartree): -349.920332
Free energy at 298.15 K (Hartree): -349.962435
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -2074.256727369
Atomization energy at 298.15 K (kcal/mol): -2087.5950586731
Atomization enthalpy at 298.15 K (kcal/mol): -2099.449958701
Atomization free energy at 298.15 K (kcal/mol): -1932.3876101221