Molecule SMILES: C#CC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 3.50439, 1.16329, 0.97286
Dipole moment mu (Debye): 0.5505
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1212.64
Zero-point vibrational energy (Hartree): 0.134814
Internal energy at 0 K (Hartree): -347.433106
Internal energy at 298.15 K (Hartree): -347.425082
Enthalpy at 298.15 K (Hartree): -347.424138
Free energy at 298.15 K (Hartree): -347.465452
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1763.2839747661
Atomization energy at 298.15 K (kcal/mol): -1773.359886779
Atomization enthalpy at 298.15 K (kcal/mol): -1782.842802787
Atomization free energy at 298.15 K (kcal/mol): -1647.9534681471