Molecule SMILES: Cc1c(cnc(=O)o1)F
Rotational constants A, B, C (GHz): 3.02652, 1.44884, 0.98579
Dipole moment mu (Debye): 4.7922
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1083.2354
Zero-point vibrational energy (Hartree): 0.087483
Internal energy at 0 K (Hartree): -497.899223
Internal energy at 298.15 K (Hartree): -497.891524
Enthalpy at 298.15 K (Hartree): -497.89058
Free energy at 298.15 K (Hartree): -497.931991
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1400.9276476981
Atomization energy at 298.15 K (kcal/mol): -1407.6507791241
Atomization enthalpy at 298.15 K (kcal/mol): -1414.761711112
Atomization free energy at 298.15 K (kcal/mol): -1311.614919237