Molecule SMILES: c1c(cnc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 5.7853, 1.58451, 1.24591
Dipole moment mu (Debye): 6.7434
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 895.1487
Zero-point vibrational energy (Hartree): 0.098102
Internal energy at 0 K (Hartree): -394.835409
Internal energy at 298.15 K (Hartree): -394.828634
Enthalpy at 298.15 K (Hartree): -394.82769
Free energy at 298.15 K (Hartree): -394.866386
Heat capacity at 298.15 K (cal/mol K): 25.353
Atomization energy at 0 K (kcal/mol): -1337.092412146
Atomization energy at 298.15 K (kcal/mol): -1344.394734379
Atomization enthalpy at 298.15 K (kcal/mol): -1351.506293876
Atomization free energy at 298.15 K (kcal/mol): -1248.90606234