Molecule SMILES: C(c1nc(no1)O)N
Rotational constants A, B, C (GHz): 5.13371, 1.43279, 1.14367
Dipole moment mu (Debye): 3.8873
Isotropic polarizability alpha (Bohr^3): 55.47
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 975.5854
Zero-point vibrational energy (Hartree): 0.096696
Internal energy at 0 K (Hartree): -431.912818
Internal energy at 298.15 K (Hartree): -431.905539
Enthalpy at 298.15 K (Hartree): -431.904595
Free energy at 298.15 K (Hartree): -431.945024
Heat capacity at 298.15 K (cal/mol K): 25.769
Atomization energy at 0 K (kcal/mol): -1248.991403564
Atomization energy at 298.15 K (kcal/mol): -1255.976833752
Atomization enthalpy at 298.15 K (kcal/mol): -1263.088393249
Atomization free energy at 298.15 K (kcal/mol): -1161.320238647