Molecule SMILES: CC1=NOC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.13748, 1.46718, 1.00592
Dipole moment mu (Debye): 3.8283
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1079.3933
Zero-point vibrational energy (Hartree): 0.087587
Internal energy at 0 K (Hartree): -494.013912
Internal energy at 298.15 K (Hartree): -494.006249
Enthalpy at 298.15 K (Hartree): -494.005305
Free energy at 298.15 K (Hartree): -494.046733
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1312.02091756
Atomization energy at 298.15 K (kcal/mol): -1318.766011801
Atomization enthalpy at 298.15 K (kcal/mol): -1325.876943789
Atomization free energy at 298.15 K (kcal/mol): -1222.38125691