Molecule SMILES: C#CCc1cnc(o1)N
Rotational constants A, B, C (GHz): 3.75872, 1.03017, 0.87878
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1290.6768
Zero-point vibrational energy (Hartree): 0.11271
Internal energy at 0 K (Hartree): -416.808975
Internal energy at 298.15 K (Hartree): -416.800616
Enthalpy at 298.15 K (Hartree): -416.799671
Free energy at 298.15 K (Hartree): -416.842463
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1565.260959636
Atomization energy at 298.15 K (kcal/mol): -1573.347668119
Atomization enthalpy at 298.15 K (kcal/mol): -1581.643964608
Atomization free energy at 298.15 K (kcal/mol): -1463.145792557