Molecule SMILES: NC1=NOC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.14154, 1.42527, 0.98136
Dipole moment mu (Debye): 3.7801
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1086.0842
Zero-point vibrational energy (Hartree): 0.088735
Internal energy at 0 K (Hartree): -494.010366
Internal energy at 298.15 K (Hartree): -494.002803
Enthalpy at 298.15 K (Hartree): -494.001859
Free energy at 298.15 K (Hartree): -494.042469
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1309.795770646
Atomization energy at 298.15 K (kcal/mol): -1316.603615787
Atomization enthalpy at 298.15 K (kcal/mol): -1323.714547775
Atomization free energy at 298.15 K (kcal/mol): -1219.705558534