Molecule SMILES: c1c(c(=O)[nH]nn1)F
Rotational constants A, B, C (GHz): 3.42718, 2.36434, 1.39912
Dipole moment mu (Debye): 0.8728
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 758.3389
Zero-point vibrational energy (Hartree): 0.061256
Internal energy at 0 K (Hartree): -454.737069
Internal energy at 298.15 K (Hartree): -454.731217
Enthalpy at 298.15 K (Hartree): -454.730272
Free energy at 298.15 K (Hartree): -454.767265
Heat capacity at 298.15 K (cal/mol K): 21.377
Atomization energy at 0 K (kcal/mol): -1042.490114335
Atomization energy at 298.15 K (kcal/mol): -1047.705341634
Atomization enthalpy at 298.15 K (kcal/mol): -1053.037285607
Atomization free energy at 298.15 K (kcal/mol): -973.701322737