Molecule SMILES: CN1C=CN=C(F)C1=N
Rotational constants A, B, C (GHz): 2.51481, 1.81639, 1.06157
Dipole moment mu (Debye): 3.4365
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1049.1011
Zero-point vibrational energy (Hartree): 0.11393
Internal energy at 0 K (Hartree): -458.128442
Internal energy at 298.15 K (Hartree): -458.120858
Enthalpy at 298.15 K (Hartree): -458.119914
Free energy at 298.15 K (Hartree): -458.160609
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1520.222756179
Atomization energy at 298.15 K (kcal/mol): -1528.795156628
Atomization enthalpy at 298.15 K (kcal/mol): -1537.092080626
Atomization free energy at 298.15 K (kcal/mol): -1417.057766543