Molecule SMILES: c1(=O)c(nc(n[nH]1)N)F
Rotational constants A, B, C (GHz): 3.133, 1.48223, 1.00699
Dipole moment mu (Debye): 3.9993
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1047.0526
Zero-point vibrational energy (Hartree): 0.078889
Internal energy at 0 K (Hartree): -510.125406
Internal energy at 298.15 K (Hartree): -510.118229
Enthalpy at 298.15 K (Hartree): -510.117284
Free energy at 298.15 K (Hartree): -510.15708
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1233.380234662
Atomization energy at 298.15 K (kcal/mol): -1239.541118024
Atomization enthalpy at 298.15 K (kcal/mol): -1246.058426498
Atomization free energy at 298.15 K (kcal/mol): -1149.398195156