Molecule SMILES: OC1C2NC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.15279, 1.63927, 1.26669
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1031.222
Zero-point vibrational energy (Hartree): 0.123435
Internal energy at 0 K (Hartree): -474.949101
Internal energy at 298.15 K (Hartree): -474.94095
Enthalpy at 298.15 K (Hartree): -474.940006
Free energy at 298.15 K (Hartree): -474.982004
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1528.443751588
Atomization energy at 298.15 K (kcal/mol): -1537.5489071781
Atomization enthalpy at 298.15 K (kcal/mol): -1546.438827181
Atomization free energy at 298.15 K (kcal/mol): -1419.072070433