Molecule SMILES: CN=c1c(cnc[nH]1)F
Rotational constants A, B, C (GHz): 2.52061, 1.60251, 0.98576
Dipole moment mu (Debye): 3.5852
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1124.5478
Zero-point vibrational energy (Hartree): 0.113467
Internal energy at 0 K (Hartree): -458.119798
Internal energy at 298.15 K (Hartree): -458.11204
Enthalpy at 298.15 K (Hartree): -458.111096
Free energy at 298.15 K (Hartree): -458.152197
Heat capacity at 298.15 K (cal/mol K): 28.755
Atomization energy at 0 K (kcal/mol): -1514.798568383
Atomization energy at 298.15 K (kcal/mol): -1523.261782266
Atomization enthalpy at 298.15 K (kcal/mol): -1531.558706264
Atomization free energy at 298.15 K (kcal/mol): -1411.779160835