Molecule SMILES: c1cnc(=O)oc1N
Rotational constants A, B, C (GHz): 3.8961, 2.06804, 1.35111
Dipole moment mu (Debye): 7.2508
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 824.6886
Zero-point vibrational energy (Hartree): 0.084475
Internal energy at 0 K (Hartree): -414.725922
Internal energy at 298.15 K (Hartree): -414.718996
Enthalpy at 298.15 K (Hartree): -414.718051
Free energy at 298.15 K (Hartree): -414.757104
Heat capacity at 298.15 K (cal/mol K): 25.267
Atomization energy at 0 K (kcal/mol): -1280.659272758
Atomization energy at 298.15 K (kcal/mol): -1286.978288388
Atomization enthalpy at 298.15 K (kcal/mol): -1293.496224371
Atomization free energy at 298.15 K (kcal/mol): -1199.33912643