Molecule SMILES: Cc1ncc(o1)NC=N
Rotational constants A, B, C (GHz): 3.70674, 1.08016, 0.9474
Dipole moment mu (Debye): 3.2758
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1261.295
Zero-point vibrational energy (Hartree): 0.124733
Internal energy at 0 K (Hartree): -434.10374
Internal energy at 298.15 K (Hartree): -434.094982
Enthalpy at 298.15 K (Hartree): -434.094037
Free energy at 298.15 K (Hartree): -434.138422
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1601.281858763
Atomization energy at 298.15 K (kcal/mol): -1610.0061163901
Atomization enthalpy at 298.15 K (kcal/mol): -1618.895408884
Atomization free energy at 298.15 K (kcal/mol): -1492.922349625