Molecule SMILES: c1(c(nn[nH]c1=O)N)F
Rotational constants A, B, C (GHz): 2.39144, 1.9211, 1.0658
Dipole moment mu (Debye): 3.0315
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 993.987
Zero-point vibrational energy (Hartree): 0.078061
Internal energy at 0 K (Hartree): -510.093074
Internal energy at 298.15 K (Hartree): -510.085738
Enthalpy at 298.15 K (Hartree): -510.084794
Free energy at 298.15 K (Hartree): -510.124841
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1213.091613674
Atomization energy at 298.15 K (kcal/mol): -1219.152723105
Atomization enthalpy at 298.15 K (kcal/mol): -1225.670659088
Atomization free energy at 298.15 K (kcal/mol): -1129.167932505