Molecule SMILES: CN=C1N=NOC(F)=N1
Rotational constants A, B, C (GHz): 1.57189, 1.08493, 0.65301
Dipole moment mu (Debye): 4.6896
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1551.4493
Zero-point vibrational energy (Hartree): 0.070885
Internal energy at 0 K (Hartree): -510.159104
Internal energy at 298.15 K (Hartree): -510.147479
Enthalpy at 298.15 K (Hartree): -510.146535
Free energy at 298.15 K (Hartree): -510.202232
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1254.526032944
Atomization energy at 298.15 K (kcal/mol): -1257.895756274
Atomization enthalpy at 298.15 K (kcal/mol): -1264.413692257
Atomization free energy at 298.15 K (kcal/mol): -1177.731481524