Molecule SMILES: CN=C1NN=CC=C1F
Rotational constants A, B, C (GHz): 2.45978, 1.63765, 0.98924
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1122.4913
Zero-point vibrational energy (Hartree): 0.113229
Internal energy at 0 K (Hartree): -458.093938
Internal energy at 298.15 K (Hartree): -458.086177
Enthalpy at 298.15 K (Hartree): -458.085233
Free energy at 298.15 K (Hartree): -458.126315
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1498.571185643
Atomization energy at 298.15 K (kcal/mol): -1507.032516999
Atomization enthalpy at 298.15 K (kcal/mol): -1515.329440997
Atomization free energy at 298.15 K (kcal/mol): -1395.537972897