Molecule SMILES: NC1=C(F)N=CC(=N)N1
Rotational constants A, B, C (GHz): 3.13396, 1.4251, 0.98079
Dipole moment mu (Debye): 3.3688
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1097.5673
Zero-point vibrational energy (Hartree): 0.102224
Internal energy at 0 K (Hartree): -474.180197
Internal energy at 298.15 K (Hartree): -474.172587
Enthalpy at 298.15 K (Hartree): -474.171643
Free energy at 298.15 K (Hartree): -474.212138
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1404.09531313
Atomization energy at 298.15 K (kcal/mol): -1411.7622180921
Atomization enthalpy at 298.15 K (kcal/mol): -1419.466146085
Atomization free energy at 298.15 K (kcal/mol): -1307.165880427