Molecule SMILES: C#CC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.30143, 1.74596, 1.10733
Dipole moment mu (Debye): 1.3643
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1101.2814
Zero-point vibrational energy (Hartree): 0.148005
Internal energy at 0 K (Hartree): -364.761646
Internal energy at 298.15 K (Hartree): -364.75355
Enthalpy at 298.15 K (Hartree): -364.752606
Free energy at 298.15 K (Hartree): -364.794241
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1820.498990368
Atomization energy at 298.15 K (kcal/mol): -1831.4176469681
Atomization enthalpy at 298.15 K (kcal/mol): -1841.493558981
Atomization free energy at 298.15 K (kcal/mol): -1698.3311456851