Molecule SMILES: CN1N=CC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.24691, 1.47201, 1.01936
Dipole moment mu (Debye): 3.9375
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1078.8444
Zero-point vibrational energy (Hartree): 0.101531
Internal energy at 0 K (Hartree): -474.161646
Internal energy at 298.15 K (Hartree): -474.153813
Enthalpy at 298.15 K (Hartree): -474.152869
Free energy at 298.15 K (Hartree): -474.19512
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1392.454393671
Atomization energy at 298.15 K (kcal/mol): -1399.981364126
Atomization enthalpy at 298.15 K (kcal/mol): -1407.685292119
Atomization free energy at 298.15 K (kcal/mol): -1296.486932265