Molecule SMILES: Cc1c(cnc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.03466, 1.40651, 0.96687
Dipole moment mu (Debye): 5.5036
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1112.7397
Zero-point vibrational energy (Hartree): 0.10097
Internal energy at 0 K (Hartree): -478.035148
Internal energy at 298.15 K (Hartree): -478.027422
Enthalpy at 298.15 K (Hartree): -478.026478
Free energy at 298.15 K (Hartree): -478.067779
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1473.950870028
Atomization energy at 298.15 K (kcal/mol): -1481.5456114551
Atomization enthalpy at 298.15 K (kcal/mol): -1489.249539448
Atomization free energy at 298.15 K (kcal/mol): -1377.814608701