Molecule SMILES: CC1=C(F)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.31002, 1.85922, 1.03674
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1077.8107
Zero-point vibrational energy (Hartree): 0.113152
Internal energy at 0 K (Hartree): -458.106364
Internal energy at 298.15 K (Hartree): -458.098396
Enthalpy at 298.15 K (Hartree): -458.097452
Free energy at 298.15 K (Hartree): -458.139172
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1506.368612477
Atomization energy at 298.15 K (kcal/mol): -1514.70004947
Atomization enthalpy at 298.15 K (kcal/mol): -1522.996973468
Atomization free energy at 298.15 K (kcal/mol): -1403.60585611