Molecule SMILES: NC1=CC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 2.00679, 1.80953, 0.95239
Dipole moment mu (Debye): 3.433
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1126.3889
Zero-point vibrational energy (Hartree): 0.101659
Internal energy at 0 K (Hartree): -477.999563
Internal energy at 298.15 K (Hartree): -477.992035
Enthalpy at 298.15 K (Hartree): -477.99109
Free energy at 298.15 K (Hartree): -478.031531
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1451.6209622631
Atomization energy at 298.15 K (kcal/mol): -1459.339950472
Atomization enthalpy at 298.15 K (kcal/mol): -1467.043250956
Atomization free energy at 298.15 K (kcal/mol): -1355.068662469