Molecule SMILES: CN1C=NC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.25564, 1.3938, 0.982
Dipole moment mu (Debye): 5.8255
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1124.146
Zero-point vibrational energy (Hartree): 0.113669
Internal energy at 0 K (Hartree): -458.123564
Internal energy at 298.15 K (Hartree): -458.11573
Enthalpy at 298.15 K (Hartree): -458.114786
Free energy at 298.15 K (Hartree): -458.156308
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1517.161767277
Atomization energy at 298.15 K (kcal/mol): -1525.577290476
Atomization enthalpy at 298.15 K (kcal/mol): -1533.874214474
Atomization free energy at 298.15 K (kcal/mol): -1414.358850334