Molecule SMILES: C#CCCc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.67351, 0.71859, 0.68348
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1598.2678
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -380.861519
Internal energy at 298.15 K (Hartree): -380.852939
Enthalpy at 298.15 K (Hartree): -380.851995
Free energy at 298.15 K (Hartree): -380.896056
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1734.566025381
Atomization energy at 298.15 K (kcal/mol): -1744.2917873721
Atomization enthalpy at 298.15 K (kcal/mol): -1753.77470338
Atomization free energy at 298.15 K (kcal/mol): -1619.9941771431