Molecule SMILES: c1c(cnc(n1)C=O)N
Rotational constants A, B, C (GHz): 5.42232, 1.04346, 0.87551
Dipole moment mu (Debye): 6.9364
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1230.6526
Zero-point vibrational energy (Hartree): 0.102373
Internal energy at 0 K (Hartree): -432.925462
Internal energy at 298.15 K (Hartree): -432.91789
Enthalpy at 298.15 K (Hartree): -432.916946
Free energy at 298.15 K (Hartree): -432.957625
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1489.753429175
Atomization energy at 298.15 K (kcal/mol): -1497.444806988
Atomization enthalpy at 298.15 K (kcal/mol): -1505.148734981
Atomization free energy at 298.15 K (kcal/mol): -1393.184186638