Molecule SMILES: CN=c1cn[nH]c(n1)F
Rotational constants A, B, C (GHz): 2.96631, 1.35127, 0.93369
Dipole moment mu (Debye): 2.4928
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1160.8035
Zero-point vibrational energy (Hartree): 0.101138
Internal energy at 0 K (Hartree): -474.158374
Internal energy at 298.15 K (Hartree): -474.150423
Enthalpy at 298.15 K (Hartree): -474.149479
Free energy at 298.15 K (Hartree): -474.191677
Heat capacity at 298.15 K (cal/mol K): 28.262
Atomization energy at 0 K (kcal/mol): -1390.401184223
Atomization energy at 298.15 K (kcal/mol): -1397.854108616
Atomization enthalpy at 298.15 K (kcal/mol): -1405.558036609
Atomization free energy at 298.15 K (kcal/mol): -1294.3264187781