Molecule SMILES: OC1C2NC(C1O)C2=O
Rotational constants A, B, C (GHz): 3.07129, 1.47556, 1.26783
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 992.2375
Zero-point vibrational energy (Hartree): 0.125902
Internal energy at 0 K (Hartree): -474.996617
Internal energy at 298.15 K (Hartree): -474.989313
Enthalpy at 298.15 K (Hartree): -474.988368
Free energy at 298.15 K (Hartree): -475.028263
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1558.2604692321
Atomization energy at 298.15 K (kcal/mol): -1567.897124945
Atomization enthalpy at 298.15 K (kcal/mol): -1576.786417439
Atomization free energy at 298.15 K (kcal/mol): -1448.100009264