Molecule SMILES: C#CC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.71707, 1.77827, 1.6603
Dipole moment mu (Debye): 0.8568
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 821.1052
Zero-point vibrational energy (Hartree): 0.131279
Internal energy at 0 K (Hartree): -309.380272
Internal energy at 298.15 K (Hartree): -309.37385
Enthalpy at 298.15 K (Hartree): -309.372906
Free energy at 298.15 K (Hartree): -309.410568
Heat capacity at 298.15 K (cal/mol K): 26.135
Atomization energy at 0 K (kcal/mol): -1633.978215208
Atomization energy at 298.15 K (kcal/mol): -1644.1702163861
Atomization enthalpy at 298.15 K (kcal/mol): -1653.060763898
Atomization free energy at 298.15 K (kcal/mol): -1526.4884335441