Molecule SMILES: NC1=C(F)NC=CC1=N
Rotational constants A, B, C (GHz): 2.34666, 1.83383, 1.03062
Dipole moment mu (Debye): 4.1866
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1064.212
Zero-point vibrational energy (Hartree): 0.114214
Internal energy at 0 K (Hartree): -458.125405
Internal energy at 298.15 K (Hartree): -458.117537
Enthalpy at 298.15 K (Hartree): -458.116593
Free energy at 298.15 K (Hartree): -458.157387
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1518.317011346
Atomization energy at 298.15 K (kcal/mol): -1526.7111992391
Atomization enthalpy at 298.15 K (kcal/mol): -1535.008123237
Atomization free energy at 298.15 K (kcal/mol): -1415.035932545