Molecule SMILES: Cc1ncc(o1)C(=N)N
Rotational constants A, B, C (GHz): 4.02562, 1.13225, 0.88917
Dipole moment mu (Debye): 4.11
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1264.7325
Zero-point vibrational energy (Hartree): 0.125132
Internal energy at 0 K (Hartree): -434.119199
Internal energy at 298.15 K (Hartree): -434.110646
Enthalpy at 298.15 K (Hartree): -434.109702
Free energy at 298.15 K (Hartree): -434.152817
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1610.982520394
Atomization energy at 298.15 K (kcal/mol): -1619.835417366
Atomization enthalpy at 298.15 K (kcal/mol): -1628.725337369
Atomization free energy at 298.15 K (kcal/mol): -1501.95534168