Molecule SMILES: CC1=C(F)OC(=N)N=C1
Rotational constants A, B, C (GHz): 3.07654, 1.45847, 0.99555
Dipole moment mu (Debye): 4.1684
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1105.0764
Zero-point vibrational energy (Hartree): 0.100344
Internal energy at 0 K (Hartree): -478.004151
Internal energy at 298.15 K (Hartree): -477.996295
Enthalpy at 298.15 K (Hartree): -477.99535
Free energy at 298.15 K (Hartree): -478.037339
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1454.499973555
Atomization energy at 298.15 K (kcal/mol): -1462.013138812
Atomization enthalpy at 298.15 K (kcal/mol): -1469.716439296
Atomization free energy at 298.15 K (kcal/mol): -1358.713234741