Molecule SMILES: c1nc(n(n1)C=O)O
Rotational constants A, B, C (GHz): 3.75886, 2.08117, 1.33952
Dipole moment mu (Debye): 3.9764
Isotropic polarizability alpha (Bohr^3): 54.35
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 811.4162
Zero-point vibrational energy (Hartree): 0.073746
Internal energy at 0 K (Hartree): -430.756066
Internal energy at 298.15 K (Hartree): -430.749724
Enthalpy at 298.15 K (Hartree): -430.74878
Free energy at 298.15 K (Hartree): -430.786794
Heat capacity at 298.15 K (cal/mol K): 22.591
Atomization energy at 0 K (kcal/mol): -1150.97073271
Atomization energy at 298.15 K (kcal/mol): -1156.767033343
Atomization enthalpy at 298.15 K (kcal/mol): -1162.69260083
Atomization free energy at 298.15 K (kcal/mol): -1075.743071263