Molecule SMILES: CNc1cncc(n1)F
Rotational constants A, B, C (GHz): 3.67936, 1.15895, 0.8864
Dipole moment mu (Debye): 3.4182
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1228.9043
Zero-point vibrational energy (Hartree): 0.113339
Internal energy at 0 K (Hartree): -458.146727
Internal energy at 298.15 K (Hartree): -458.138692
Enthalpy at 298.15 K (Hartree): -458.137748
Free energy at 298.15 K (Hartree): -458.180255
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1531.696758244
Atomization energy at 298.15 K (kcal/mol): -1539.986152134
Atomization enthalpy at 298.15 K (kcal/mol): -1548.283076132
Atomization free energy at 298.15 K (kcal/mol): -1429.385808357