Molecule SMILES: OC1C2NC(=O)C(=O)C12
Rotational constants A, B, C (GHz): 2.55591, 1.61981, 1.3295
Dipole moment mu (Debye): 5.7114
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 964.6361
Zero-point vibrational energy (Hartree): 0.101082
Internal energy at 0 K (Hartree): -473.843476
Internal energy at 298.15 K (Hartree): -473.835914
Enthalpy at 298.15 K (Hartree): -473.83497
Free energy at 298.15 K (Hartree): -473.875694
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1462.5057333771
Atomization energy at 298.15 K (kcal/mol): -1470.20338628
Atomization enthalpy at 298.15 K (kcal/mol): -1477.907314273
Atomization free energy at 298.15 K (kcal/mol): -1366.075170329