Molecule SMILES: C#CCCn1cccc1
Rotational constants A, B, C (GHz): 6.40776, 0.74911, 0.71017
Dipole moment mu (Debye): 1.3173
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1570.9928
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -364.811843
Internal energy at 298.15 K (Hartree): -364.803187
Enthalpy at 298.15 K (Hartree): -364.802243
Free energy at 298.15 K (Hartree): -364.846162
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1851.998059641
Atomization energy at 298.15 K (kcal/mol): -1862.565311201
Atomization enthalpy at 298.15 K (kcal/mol): -1872.641223214
Atomization free energy at 298.15 K (kcal/mol): -1730.912040474