Molecule SMILES: C#Cc1ccnc(n1)O
Rotational constants A, B, C (GHz): 3.62528, 1.2798, 0.94588
Dipole moment mu (Debye): 2.6036
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1138.1526
Zero-point vibrational energy (Hartree): 0.090693
Internal energy at 0 K (Hartree): -415.641266
Internal energy at 298.15 K (Hartree): -415.634131
Enthalpy at 298.15 K (Hartree): -415.633187
Free energy at 298.15 K (Hartree): -415.672948
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1460.364672669
Atomization energy at 298.15 K (kcal/mol): -1467.44234668
Atomization enthalpy at 298.15 K (kcal/mol): -1474.553278668
Atomization free energy at 298.15 K (kcal/mol): -1370.4871861081