Molecule SMILES: Cc1c(c(=O)[nH]nn1)F
Rotational constants A, B, C (GHz): 2.37771, 1.87401, 1.05484
Dipole moment mu (Debye): 1.5966
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1029.7442
Zero-point vibrational energy (Hartree): 0.088623
Internal energy at 0 K (Hartree): -494.036511
Internal energy at 298.15 K (Hartree): -494.028848
Enthalpy at 298.15 K (Hartree): -494.027904
Free energy at 298.15 K (Hartree): -494.069212
Heat capacity at 298.15 K (cal/mol K): 27.486
Atomization energy at 0 K (kcal/mol): -1326.2019934511
Atomization energy at 298.15 K (kcal/mol): -1332.947087692
Atomization enthalpy at 298.15 K (kcal/mol): -1340.05801968
Atomization free energy at 298.15 K (kcal/mol): -1236.487031721