Molecule SMILES: CN=C1NC=NC(F)=N1
Rotational constants A, B, C (GHz): 3.03967, 1.3582, 0.94421
Dipole moment mu (Debye): 3.3946
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1150.7179
Zero-point vibrational energy (Hartree): 0.102312
Internal energy at 0 K (Hartree): -474.198404
Internal energy at 298.15 K (Hartree): -474.190768
Enthalpy at 298.15 K (Hartree): -474.189824
Free energy at 298.15 K (Hartree): -474.231203
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1415.520369493
Atomization energy at 298.15 K (kcal/mol): -1423.170959221
Atomization enthalpy at 298.15 K (kcal/mol): -1430.874887214
Atomization free energy at 298.15 K (kcal/mol): -1319.129339512