Molecule SMILES: C#CCNc1c[nH]nc1
Rotational constants A, B, C (GHz): 3.61772, 1.03578, 0.91962
Dipole moment mu (Debye): 2.5159
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1267.3192
Zero-point vibrational energy (Hartree): 0.12561
Internal energy at 0 K (Hartree): -396.893846
Internal energy at 298.15 K (Hartree): -396.885453
Enthalpy at 298.15 K (Hartree): -396.884509
Free energy at 298.15 K (Hartree): -396.928012
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1606.24733748
Atomization energy at 298.15 K (kcal/mol): -1615.201263401
Atomization enthalpy at 298.15 K (kcal/mol): -1624.091183404
Atomization free energy at 298.15 K (kcal/mol): -1497.8200573701