Molecule SMILES: C#CCNc1ccn[nH]1
Rotational constants A, B, C (GHz): 3.5768, 1.0487, 0.92406
Dipole moment mu (Debye): 2.7838
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1262.2933
Zero-point vibrational energy (Hartree): 0.125739
Internal energy at 0 K (Hartree): -396.8978
Internal energy at 298.15 K (Hartree): -396.889417
Enthalpy at 298.15 K (Hartree): -396.888473
Free energy at 298.15 K (Hartree): -396.932314
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1608.7285080661
Atomization energy at 298.15 K (kcal/mol): -1617.688709077
Atomization enthalpy at 298.15 K (kcal/mol): -1626.57862908
Atomization free energy at 298.15 K (kcal/mol): -1500.5196010881