Molecule SMILES: CC#CC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.75782, 0.85012, 0.84168
Dipole moment mu (Debye): 0.154
Isotropic polarizability alpha (Bohr^3): 92.55
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1500.8193
Zero-point vibrational energy (Hartree): 0.184088
Internal energy at 0 K (Hartree): -349.927358
Internal energy at 298.15 K (Hartree): -349.91868
Enthalpy at 298.15 K (Hartree): -349.917736
Free energy at 298.15 K (Hartree): -349.962113
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -2072.7463132061
Atomization energy at 298.15 K (kcal/mol): -2085.9660453091
Atomization enthalpy at 298.15 K (kcal/mol): -2097.820945337
Atomization free energy at 298.15 K (kcal/mol): -1932.185552224