Molecule SMILES: CC1=CC(=N)NN=C1F
Rotational constants A, B, C (GHz): 3.08585, 1.38688, 0.96251
Dipole moment mu (Debye): 1.0204
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1141.3994
Zero-point vibrational energy (Hartree): 0.113059
Internal energy at 0 K (Hartree): -458.111661
Internal energy at 298.15 K (Hartree): -458.103813
Enthalpy at 298.15 K (Hartree): -458.102868
Free energy at 298.15 K (Hartree): -458.144075
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1509.69252765
Atomization energy at 298.15 K (kcal/mol): -1518.099265723
Atomization enthalpy at 298.15 K (kcal/mol): -1526.3955622121
Atomization free energy at 298.15 K (kcal/mol): -1406.6825327371