Molecule SMILES: Cc1nc(co1)NC=N
Rotational constants A, B, C (GHz): 5.5893, 0.96184, 0.82483
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1352.0297
Zero-point vibrational energy (Hartree): 0.125434
Internal energy at 0 K (Hartree): -434.113828
Internal energy at 298.15 K (Hartree): -434.105413
Enthalpy at 298.15 K (Hartree): -434.104469
Free energy at 298.15 K (Hartree): -434.147317
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1607.612169555
Atomization energy at 298.15 K (kcal/mol): -1616.551662769
Atomization enthalpy at 298.15 K (kcal/mol): -1625.441582772
Atomization free energy at 298.15 K (kcal/mol): -1498.50404218