Molecule SMILES: NC1=C(F)ON=NC1=O
Rotational constants A, B, C (GHz): 1.9293, 1.01846, 0.73254
Dipole moment mu (Debye): 4.1084
Isotropic polarizability alpha (Bohr^3): 54.65
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1422.6855
Zero-point vibrational energy (Hartree): 0.059086
Internal energy at 0 K (Hartree): -530.028722
Internal energy at 298.15 K (Hartree): -530.017583
Enthalpy at 298.15 K (Hartree): -530.016638
Free energy at 298.15 K (Hartree): -530.070999
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1184.981093001
Atomization energy at 298.15 K (kcal/mol): -1187.767232961
Atomization enthalpy at 298.15 K (kcal/mol): -1193.69154543
Atomization free energy at 298.15 K (kcal/mol): -1114.390095555