Molecule SMILES: C#CC#CC1CC2CC12
Rotational constants A, B, C (GHz): 5.11175, 0.7541, 0.71918
Dipole moment mu (Debye): 1.476
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1574.5124
Zero-point vibrational energy (Hartree): 0.135266
Internal energy at 0 K (Hartree): -347.470352
Internal energy at 298.15 K (Hartree): -347.462004
Enthalpy at 298.15 K (Hartree): -347.46106
Free energy at 298.15 K (Hartree): -347.503744
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1786.65617498
Atomization energy at 298.15 K (kcal/mol): -1796.5287740771
Atomization enthalpy at 298.15 K (kcal/mol): -1806.011690085
Atomization free energy at 298.15 K (kcal/mol): -1671.982042775