Molecule SMILES: c1c([nH]nnc1=O)N
Rotational constants A, B, C (GHz): 4.11059, 1.91631, 1.30894
Dipole moment mu (Debye): 8.2903
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 843.4355
Zero-point vibrational energy (Hartree): 0.085062
Internal energy at 0 K (Hartree): -410.832668
Internal energy at 298.15 K (Hartree): -410.82589
Enthalpy at 298.15 K (Hartree): -410.824946
Free energy at 298.15 K (Hartree): -410.863628
Heat capacity at 298.15 K (cal/mol K): 25.303
Atomization energy at 0 K (kcal/mol): -1186.768238633
Atomization energy at 298.15 K (kcal/mol): -1193.179498086
Atomization enthalpy at 298.15 K (kcal/mol): -1199.698061578
Atomization free energy at 298.15 K (kcal/mol): -1104.948595141