Molecule SMILES: CN=C1N=NOC=C1F
Rotational constants A, B, C (GHz): 2.48832, 1.60064, 0.97993
Dipole moment mu (Debye): 0.4153
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1103.4351
Zero-point vibrational energy (Hartree): 0.085897
Internal energy at 0 K (Hartree): -493.961537
Internal energy at 298.15 K (Hartree): -493.953426
Enthalpy at 298.15 K (Hartree): -493.952481
Free energy at 298.15 K (Hartree): -493.994727
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1279.155133685
Atomization energy at 298.15 K (kcal/mol): -1285.619103894
Atomization enthalpy at 298.15 K (kcal/mol): -1292.729408373
Atomization free energy at 298.15 K (kcal/mol): -1189.747023856