Molecule SMILES: c1c(nnc(n1)C=O)F
Rotational constants A, B, C (GHz): 5.51327, 1.05236, 0.88369
Dipole moment mu (Debye): 4.2861
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1148.6062
Zero-point vibrational energy (Hartree): 0.064985
Internal energy at 0 K (Hartree): -492.834609
Internal energy at 298.15 K (Hartree): -492.827724
Enthalpy at 298.15 K (Hartree): -492.826779
Free energy at 298.15 K (Hartree): -492.866616
Heat capacity at 298.15 K (cal/mol K): 24.348
Atomization energy at 0 K (kcal/mol): -1199.849291247
Atomization energy at 298.15 K (kcal/mol): -1205.305482002
Atomization enthalpy at 298.15 K (kcal/mol): -1211.229794471
Atomization free energy at 298.15 K (kcal/mol): -1123.069800043