Molecule SMILES: c1(=O)c(nc(n[nH]1)O)F
Rotational constants A, B, C (GHz): 3.16262, 1.48294, 1.00956
Dipole moment mu (Debye): 3.4324
Isotropic polarizability alpha (Bohr^3): 56.76
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1024.0651
Zero-point vibrational energy (Hartree): 0.066732
Internal energy at 0 K (Hartree): -530.001305
Internal energy at 298.15 K (Hartree): -529.994504
Enthalpy at 298.15 K (Hartree): -529.99356
Free energy at 298.15 K (Hartree): -530.032767
Heat capacity at 298.15 K (cal/mol K): 25.422
Atomization energy at 0 K (kcal/mol): -1167.776678748
Atomization energy at 298.15 K (kcal/mol): -1173.28495275
Atomization enthalpy at 298.15 K (kcal/mol): -1179.209892728
Atomization free energy at 298.15 K (kcal/mol): -1090.399171467