Molecule SMILES: c1c(nc(o1)OC=O)N
Rotational constants A, B, C (GHz): 6.75951, 0.87805, 0.78909
Dipole moment mu (Debye): 4.4075
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1339.5321
Zero-point vibrational energy (Hartree): 0.089037
Internal energy at 0 K (Hartree): -489.922588
Internal energy at 298.15 K (Hartree): -489.914609
Enthalpy at 298.15 K (Hartree): -489.913665
Free energy at 298.15 K (Hartree): -489.955853
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1363.5450540411
Atomization energy at 298.15 K (kcal/mol): -1370.091855438
Atomization enthalpy at 298.15 K (kcal/mol): -1377.202787426
Atomization free energy at 298.15 K (kcal/mol): -1274.148866883