Molecule SMILES: Cc1nc(=O)oc(n1)F
Rotational constants A, B, C (GHz): 2.0575, 1.92199, 0.99982
Dipole moment mu (Debye): 3.1191
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1064.8829
Zero-point vibrational energy (Hartree): 0.07601
Internal energy at 0 K (Hartree): -513.981576
Internal energy at 298.15 K (Hartree): -513.974018
Enthalpy at 298.15 K (Hartree): -513.973074
Free energy at 298.15 K (Hartree): -514.01431
Heat capacity at 298.15 K (cal/mol K): 26.558
Atomization energy at 0 K (kcal/mol): -1304.0007250311
Atomization energy at 298.15 K (kcal/mol): -1309.923154973
Atomization enthalpy at 298.15 K (kcal/mol): -1316.4410909561
Atomization free energy at 298.15 K (kcal/mol): -1221.044035231