Molecule SMILES: OC1C2NC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.28005, 1.28172, 1.07519
Dipole moment mu (Debye): 2.0499
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1100.1798
Zero-point vibrational energy (Hartree): 0.1238
Internal energy at 0 K (Hartree): -474.979898
Internal energy at 298.15 K (Hartree): -474.971787
Enthalpy at 298.15 K (Hartree): -474.970843
Free energy at 298.15 K (Hartree): -475.012553
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -1547.769146261
Atomization energy at 298.15 K (kcal/mol): -1556.8994022111
Atomization enthalpy at 298.15 K (kcal/mol): -1565.789322214
Atomization free energy at 298.15 K (kcal/mol): -1438.2418428741