Molecule SMILES: c1(nc(nc(n1)F)O)N
Rotational constants A, B, C (GHz): 2.03547, 1.98635, 1.00531
Dipole moment mu (Debye): 2.0604
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1042.7446
Zero-point vibrational energy (Hartree): 0.079613
Internal energy at 0 K (Hartree): -510.185998
Internal energy at 298.15 K (Hartree): -510.178817
Enthalpy at 298.15 K (Hartree): -510.177873
Free energy at 298.15 K (Hartree): -510.217825
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1271.40225999
Atomization energy at 298.15 K (kcal/mol): -1277.560633316
Atomization enthalpy at 298.15 K (kcal/mol): -1284.078569299
Atomization free energy at 298.15 K (kcal/mol): -1187.516229361