Molecule SMILES: CNc1c(cncn1)F
Rotational constants A, B, C (GHz): 2.58952, 1.57973, 0.9875
Dipole moment mu (Debye): 3.1887
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1123.4999
Zero-point vibrational energy (Hartree): 0.113844
Internal energy at 0 K (Hartree): -458.147055
Internal energy at 298.15 K (Hartree): -458.138971
Enthalpy at 298.15 K (Hartree): -458.138027
Free energy at 298.15 K (Hartree): -458.180444
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1531.902581196
Atomization energy at 298.15 K (kcal/mol): -1540.1612271451
Atomization enthalpy at 298.15 K (kcal/mol): -1548.458151143
Atomization free energy at 298.15 K (kcal/mol): -1429.504407558