Molecule SMILES: CC1CC2(C)C(C#C)C12
Rotational constants A, B, C (GHz): 2.02135, 1.64823, 1.1186
Dipole moment mu (Debye): 0.995
Isotropic polarizability alpha (Bohr^3): 89.64
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1196.3371
Zero-point vibrational energy (Hartree): 0.180936
Internal energy at 0 K (Hartree): -349.902883
Internal energy at 298.15 K (Hartree): -349.893517
Enthalpy at 298.15 K (Hartree): -349.892573
Free energy at 298.15 K (Hartree): -349.936262
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2057.388030431
Atomization energy at 298.15 K (kcal/mol): -2070.1760363421
Atomization enthalpy at 298.15 K (kcal/mol): -2082.03093637
Atomization free energy at 298.15 K (kcal/mol): -1915.9638170651