Molecule SMILES: CN=C1N=NON=C1F
Rotational constants A, B, C (GHz): 2.57204, 1.62637, 1.00248
Dipole moment mu (Debye): 2.3567
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1069.2723
Zero-point vibrational energy (Hartree): 0.074031
Internal energy at 0 K (Hartree): -509.979228
Internal energy at 298.15 K (Hartree): -509.971394
Enthalpy at 298.15 K (Hartree): -509.97045
Free energy at 298.15 K (Hartree): -510.012329
Heat capacity at 298.15 K (cal/mol K): 27.613
Atomization energy at 0 K (kcal/mol): -1141.65222406
Atomization energy at 298.15 K (kcal/mol): -1147.400834009
Atomization enthalpy at 298.15 K (kcal/mol): -1153.918769992
Atomization free energy at 298.15 K (kcal/mol): -1058.565639897