Molecule SMILES: CCC1(CC1)C#CC
Rotational constants A, B, C (GHz): 2.7439, 1.32753, 1.00807
Dipole moment mu (Debye): 0.1301
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1260.9681
Zero-point vibrational energy (Hartree): 0.175031
Internal energy at 0 K (Hartree): -311.84343
Internal energy at 298.15 K (Hartree): -311.833679
Enthalpy at 298.15 K (Hartree): -311.832735
Free energy at 298.15 K (Hartree): -311.879268
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1923.928788802
Atomization energy at 298.15 K (kcal/mol): -1935.5860234951
Atomization enthalpy at 298.15 K (kcal/mol): -1946.848555027
Atomization free energy at 298.15 K (kcal/mol): -1793.1747384721