Molecule SMILES: C#CC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.73447, 1.61607, 1.2859
Dipole moment mu (Debye): 0.9295
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1040.387
Zero-point vibrational energy (Hartree): 0.160379
Internal energy at 0 K (Hartree): -348.696966
Internal energy at 298.15 K (Hartree): -348.689361
Enthalpy at 298.15 K (Hartree): -348.688417
Free energy at 298.15 K (Hartree): -348.728806
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1928.515879592
Atomization energy at 298.15 K (kcal/mol): -1940.6318233641
Atomization enthalpy at 298.15 K (kcal/mol): -1951.300731382
Atomization free energy at 298.15 K (kcal/mol): -1799.4968916471