Molecule SMILES: CC1CC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.45935, 1.35559, 1.04916
Dipole moment mu (Debye): 2.1241
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1221.6321
Zero-point vibrational energy (Hartree): 0.169815
Internal energy at 0 K (Hartree): -365.945033
Internal energy at 298.15 K (Hartree): -365.935907
Enthalpy at 298.15 K (Hartree): -365.934963
Free energy at 298.15 K (Hartree): -365.978766
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -1935.2333634371
Atomization energy at 298.15 K (kcal/mol): -1947.2827912551
Atomization enthalpy at 298.15 K (kcal/mol): -1958.544695278
Atomization free energy at 298.15 K (kcal/mol): -1800.4086622241