Molecule SMILES: CC1C2C3CC3(C#C)C12
Rotational constants A, B, C (GHz): 2.42726, 1.71311, 1.20632
Dipole moment mu (Debye): 0.7857
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1080.6475
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -348.680625
Internal energy at 298.15 K (Hartree): -348.672372
Enthalpy at 298.15 K (Hartree): -348.671427
Free energy at 298.15 K (Hartree): -348.712991
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1918.2617550231
Atomization energy at 298.15 K (kcal/mol): -1929.9710729631
Atomization enthalpy at 298.15 K (kcal/mol): -1940.639353472
Atomization free energy at 298.15 K (kcal/mol): -1789.572836812