Molecule SMILES: OC1C2NC2C(=O)C1O
Rotational constants A, B, C (GHz): 2.54958, 1.66971, 1.32911
Dipole moment mu (Debye): 3.5841
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 973.0076
Zero-point vibrational energy (Hartree): 0.125681
Internal energy at 0 K (Hartree): -475.010157
Internal energy at 298.15 K (Hartree): -475.002677
Enthalpy at 298.15 K (Hartree): -475.001733
Free energy at 298.15 K (Hartree): -475.041943
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1566.756941092
Atomization energy at 298.15 K (kcal/mol): -1576.2831552211
Atomization enthalpy at 298.15 K (kcal/mol): -1585.173075224
Atomization free energy at 298.15 K (kcal/mol): -1456.684332384