Molecule SMILES: Cc1cc(oc1)NC=N
Rotational constants A, B, C (GHz): 3.74924, 1.05501, 0.82755
Dipole moment mu (Debye): 1.9988
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1360.0797
Zero-point vibrational energy (Hartree): 0.136672
Internal energy at 0 K (Hartree): -418.043537
Internal energy at 298.15 K (Hartree): -418.034877
Enthalpy at 298.15 K (Hartree): -418.033932
Free energy at 298.15 K (Hartree): -418.077163
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1712.1081057801
Atomization energy at 298.15 K (kcal/mol): -1721.783039542
Atomization enthalpy at 298.15 K (kcal/mol): -1731.265328041
Atomization free energy at 298.15 K (kcal/mol): -1596.708573171