Molecule SMILES: C#CCNc1ccc[nH]1
Rotational constants A, B, C (GHz): 3.61616, 1.05405, 0.89035
Dipole moment mu (Debye): 1.3024
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1297.2425
Zero-point vibrational energy (Hartree): 0.136846
Internal energy at 0 K (Hartree): -380.855307
Internal energy at 298.15 K (Hartree): -380.846712
Enthalpy at 298.15 K (Hartree): -380.845767
Free energy at 298.15 K (Hartree): -380.889832
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1730.667939473
Atomization energy at 298.15 K (kcal/mol): -1740.3842888291
Atomization enthalpy at 298.15 K (kcal/mol): -1749.866577328
Atomization free energy at 298.15 K (kcal/mol): -1616.088561127