Molecule SMILES: Cc1cn(c(=NC)o1)C
Rotational constants A, B, C (GHz): 2.28663, 1.49096, 0.91806
Dipole moment mu (Debye): 3.1783
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1297.999
Zero-point vibrational energy (Hartree): 0.157572
Internal energy at 0 K (Hartree): -419.235716
Internal energy at 298.15 K (Hartree): -419.22553
Enthalpy at 298.15 K (Hartree): -419.224586
Free energy at 298.15 K (Hartree): -419.272898
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1832.3595379771
Atomization energy at 298.15 K (kcal/mol): -1842.853998493
Atomization enthalpy at 298.15 K (kcal/mol): -1853.522906511
Atomization free energy at 298.15 K (kcal/mol): -1705.8204656