Molecule SMILES: CNc1cnc(nn1)F
Rotational constants A, B, C (GHz): 5.27294, 1.02618, 0.86469
Dipole moment mu (Debye): 5.3176
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1239.8791
Zero-point vibrational energy (Hartree): 0.101032
Internal energy at 0 K (Hartree): -474.162135
Internal energy at 298.15 K (Hartree): -474.154324
Enthalpy at 298.15 K (Hartree): -474.15338
Free energy at 298.15 K (Hartree): -474.195062
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1392.761245572
Atomization energy at 298.15 K (kcal/mol): -1400.302021225
Atomization enthalpy at 298.15 K (kcal/mol): -1408.0059492181
Atomization free energy at 298.15 K (kcal/mol): -1296.450536743