Molecule SMILES: Cc1c([nH]c(=NC)o1)N
Rotational constants A, B, C (GHz): 3.19778, 1.17669, 0.87274
Dipole moment mu (Debye): 4.1035
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1328.9274
Zero-point vibrational energy (Hartree): 0.146944
Internal energy at 0 K (Hartree): -435.288518
Internal energy at 298.15 K (Hartree): -435.278736
Enthalpy at 298.15 K (Hartree): -435.277792
Free energy at 298.15 K (Hartree): -435.323565
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1716.889096851
Atomization energy at 298.15 K (kcal/mol): -1726.74789075
Atomization enthalpy at 298.15 K (kcal/mol): -1736.823802763
Atomization free energy at 298.15 K (kcal/mol): -1595.387666726