Molecule SMILES: CC1C(C)C1(C)C#C
Rotational constants A, B, C (GHz): 2.87499, 1.48516, 1.37509
Dipole moment mu (Debye): 1.0401
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1059.3836
Zero-point vibrational energy (Hartree): 0.174149
Internal energy at 0 K (Hartree): -311.833739
Internal energy at 298.15 K (Hartree): -311.824018
Enthalpy at 298.15 K (Hartree): -311.823074
Free energy at 298.15 K (Hartree): -311.867396
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -1917.847599083
Atomization energy at 298.15 K (kcal/mol): -1929.5236590461
Atomization enthalpy at 298.15 K (kcal/mol): -1940.786190578
Atomization free energy at 298.15 K (kcal/mol): -1785.724951624