Molecule SMILES: c1c(oc(nc1=O)O)N
Rotational constants A, B, C (GHz): 2.10669, 1.8892, 0.99669
Dipole moment mu (Debye): 5.6526
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1078.8981
Zero-point vibrational energy (Hartree): 0.090548
Internal energy at 0 K (Hartree): -489.950545
Internal energy at 298.15 K (Hartree): -489.943097
Enthalpy at 298.15 K (Hartree): -489.942153
Free energy at 298.15 K (Hartree): -489.982487
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1381.088323154
Atomization energy at 298.15 K (kcal/mol): -1387.96833183
Atomization enthalpy at 298.15 K (kcal/mol): -1395.0792638181
Atomization free energy at 298.15 K (kcal/mol): -1290.861941589