Molecule SMILES: FC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.93278, 1.86815, 1.26653
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 851.9599
Zero-point vibrational energy (Hartree): 0.085424
Internal energy at 0 K (Hartree): -418.812339
Internal energy at 298.15 K (Hartree): -418.80617
Enthalpy at 298.15 K (Hartree): -418.805225
Free energy at 298.15 K (Hartree): -418.842719
Heat capacity at 298.15 K (cal/mol K): 23.576
Atomization energy at 0 K (kcal/mol): -1226.055949614
Atomization energy at 298.15 K (kcal/mol): -1232.849989557
Atomization enthalpy at 298.15 K (kcal/mol): -1239.36792554
Atomization free energy at 298.15 K (kcal/mol): -1144.267681572