Molecule SMILES: CN1C(=N)N=CN=C1F
Rotational constants A, B, C (GHz): 2.47585, 1.96361, 1.10257
Dipole moment mu (Debye): 1.5718
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 998.3413
Zero-point vibrational energy (Hartree): 0.102776
Internal energy at 0 K (Hartree): -474.198929
Internal energy at 298.15 K (Hartree): -474.191484
Enthalpy at 298.15 K (Hartree): -474.190539
Free energy at 298.15 K (Hartree): -474.231266
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1415.849811718
Atomization energy at 298.15 K (kcal/mol): -1423.620255665
Atomization enthalpy at 298.15 K (kcal/mol): -1431.323556149
Atomization free energy at 298.15 K (kcal/mol): -1319.168872579