Molecule SMILES: CC1C2CC(C2)C1C#C
Rotational constants A, B, C (GHz): 2.62794, 1.55796, 1.23267
Dipole moment mu (Debye): 0.7227
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1102.3368
Zero-point vibrational energy (Hartree): 0.183625
Internal energy at 0 K (Hartree): -349.916568
Internal energy at 298.15 K (Hartree): -349.908337
Enthalpy at 298.15 K (Hartree): -349.907393
Free energy at 298.15 K (Hartree): -349.948894
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -2065.975491096
Atomization energy at 298.15 K (kcal/mol): -2079.4757197221
Atomization enthalpy at 298.15 K (kcal/mol): -2091.33061975
Atomization free energy at 298.15 K (kcal/mol): -1923.8905107531