Molecule SMILES: CC1=C(F)OC=NC1=N
Rotational constants A, B, C (GHz): 2.38813, 1.85588, 1.05103
Dipole moment mu (Debye): 2.1749
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1041.0241
Zero-point vibrational energy (Hartree): 0.101125
Internal energy at 0 K (Hartree): -478.004612
Internal energy at 298.15 K (Hartree): -477.996992
Enthalpy at 298.15 K (Hartree): -477.996048
Free energy at 298.15 K (Hartree): -478.03695
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1454.7892552041
Atomization energy at 298.15 K (kcal/mol): -1462.450512585
Atomization enthalpy at 298.15 K (kcal/mol): -1470.154440578
Atomization free energy at 298.15 K (kcal/mol): -1358.46913374