Molecule SMILES: CC1=NC(=N)NC(F)=C1
Rotational constants A, B, C (GHz): 2.03375, 1.76734, 0.95117
Dipole moment mu (Debye): 3.2031
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1153.347
Zero-point vibrational energy (Hartree): 0.113035
Internal energy at 0 K (Hartree): -458.145007
Internal energy at 298.15 K (Hartree): -458.137111
Enthalpy at 298.15 K (Hartree): -458.136167
Free energy at 298.15 K (Hartree): -458.177781
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1530.617442764
Atomization energy at 298.15 K (kcal/mol): -1538.994060405
Atomization enthalpy at 298.15 K (kcal/mol): -1547.290984403
Atomization free energy at 298.15 K (kcal/mol): -1427.833351091