Molecule SMILES: CC1=NC(=N)NC=C1F
Rotational constants A, B, C (GHz): 3.0649, 1.40897, 0.97101
Dipole moment mu (Debye): 2.9784
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1130.1222
Zero-point vibrational energy (Hartree): 0.113061
Internal energy at 0 K (Hartree): -458.13315
Internal energy at 298.15 K (Hartree): -458.125223
Enthalpy at 298.15 K (Hartree): -458.124278
Free energy at 298.15 K (Hartree): -458.165861
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1523.177068551
Atomization energy at 298.15 K (kcal/mol): -1531.534233413
Atomization enthalpy at 298.15 K (kcal/mol): -1539.830529902
Atomization free energy at 298.15 K (kcal/mol): -1420.353443811