Molecule SMILES: CC1=C(F)NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.04811, 1.41645, 0.9729
Dipole moment mu (Debye): 3.4833
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1137.292
Zero-point vibrational energy (Hartree): 0.113345
Internal energy at 0 K (Hartree): -458.138982
Internal energy at 298.15 K (Hartree): -458.13098
Enthalpy at 298.15 K (Hartree): -458.130035
Free energy at 298.15 K (Hartree): -458.172202
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1526.836701039
Atomization energy at 298.15 K (kcal/mol): -1535.1468027261
Atomization enthalpy at 298.15 K (kcal/mol): -1543.4430992151
Atomization free energy at 298.15 K (kcal/mol): -1424.3324783801