Molecule SMILES: C#Cc1ccnc(c1)N
Rotational constants A, B, C (GHz): 3.64513, 1.19914, 0.90288
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1217.2956
Zero-point vibrational energy (Hartree): 0.114275
Internal energy at 0 K (Hartree): -379.70839
Internal energy at 298.15 K (Hartree): -379.700682
Enthalpy at 298.15 K (Hartree): -379.699737
Free energy at 298.15 K (Hartree): -379.74034
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1638.818819634
Atomization energy at 298.15 K (kcal/mol): -1647.314663985
Atomization enthalpy at 298.15 K (kcal/mol): -1655.610960474
Atomization free energy at 298.15 K (kcal/mol): -1535.994567385