Molecule SMILES: C#CCc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 3.98418, 0.99496, 0.86859
Dipole moment mu (Debye): 3.7506
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1306.3094
Zero-point vibrational energy (Hartree): 0.113606
Internal energy at 0 K (Hartree): -412.983393
Internal energy at 298.15 K (Hartree): -412.974894
Enthalpy at 298.15 K (Hartree): -412.973949
Free energy at 298.15 K (Hartree): -413.017092
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1513.834714559
Atomization energy at 298.15 K (kcal/mol): -1521.832944273
Atomization enthalpy at 298.15 K (kcal/mol): -1530.129240762
Atomization free energy at 298.15 K (kcal/mol): -1411.491761713