Molecule SMILES: C#CCNc1cn[nH]n1
Rotational constants A, B, C (GHz): 3.63775, 1.04038, 0.95588
Dipole moment mu (Debye): 1.1732
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1231.1679
Zero-point vibrational energy (Hartree): 0.114181
Internal energy at 0 K (Hartree): -412.943474
Internal energy at 298.15 K (Hartree): -412.935269
Enthalpy at 298.15 K (Hartree): -412.934324
Free energy at 298.15 K (Hartree): -412.977497
Heat capacity at 298.15 K (cal/mol K): 29.726
Atomization energy at 0 K (kcal/mol): -1488.785182788
Atomization energy at 298.15 K (kcal/mol): -1496.967900148
Atomization enthalpy at 298.15 K (kcal/mol): -1505.264196637
Atomization free energy at 298.15 K (kcal/mol): -1386.6455428581