Molecule SMILES: CNc1cncnc1F
Rotational constants A, B, C (GHz): 2.62798, 1.55699, 0.98556
Dipole moment mu (Debye): 3.7674
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1126.2837
Zero-point vibrational energy (Hartree): 0.114002
Internal energy at 0 K (Hartree): -458.144051
Internal energy at 298.15 K (Hartree): -458.136265
Enthalpy at 298.15 K (Hartree): -458.135321
Free energy at 298.15 K (Hartree): -458.176579
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1530.01754416
Atomization energy at 298.15 K (kcal/mol): -1538.463187791
Atomization enthalpy at 298.15 K (kcal/mol): -1546.760111789
Atomization free energy at 298.15 K (kcal/mol): -1427.079085273