Molecule SMILES: C#Cc1cncnc1F
Rotational constants A, B, C (GHz): 3.05553, 1.55256, 1.02947
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1037.2989
Zero-point vibrational energy (Hartree): 0.078004
Internal energy at 0 K (Hartree): -439.657878
Internal energy at 298.15 K (Hartree): -439.650896
Enthalpy at 298.15 K (Hartree): -439.649952
Free energy at 298.15 K (Hartree): -439.68951
Heat capacity at 298.15 K (cal/mol K): 25.987
Atomization energy at 0 K (kcal/mol): -1374.229022275
Atomization energy at 298.15 K (kcal/mol): -1380.514152419
Atomization enthalpy at 298.15 K (kcal/mol): -1387.032088402
Atomization free energy at 298.15 K (kcal/mol): -1291.092864901