Molecule SMILES: C#CC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.8379, 1.50463, 1.3623
Dipole moment mu (Debye): 0.9834
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 974.6167
Zero-point vibrational energy (Hartree): 0.136705
Internal energy at 0 K (Hartree): -347.44915
Internal energy at 298.15 K (Hartree): -347.442448
Enthalpy at 298.15 K (Hartree): -347.441504
Free energy at 298.15 K (Hartree): -347.479944
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1773.351729162
Atomization energy at 298.15 K (kcal/mol): -1784.2572080731
Atomization enthalpy at 298.15 K (kcal/mol): -1793.740124081
Atomization free energy at 298.15 K (kcal/mol): -1657.047328575