Molecule SMILES: CC1=CN=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.22899, 1.41673, 0.99075
Dipole moment mu (Debye): 2.6385
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1107.7499
Zero-point vibrational energy (Hartree): 0.100461
Internal energy at 0 K (Hartree): -478.001618
Internal energy at 298.15 K (Hartree): -477.993992
Enthalpy at 298.15 K (Hartree): -477.993048
Free energy at 298.15 K (Hartree): -478.033947
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1452.9104932581
Atomization energy at 298.15 K (kcal/mol): -1460.5679855851
Atomization enthalpy at 298.15 K (kcal/mol): -1468.2719135781
Atomization free energy at 298.15 K (kcal/mol): -1356.5847242131