Molecule SMILES: C1C(=O)NC(=O)OC=N1
Rotational constants A, B, C (GHz): 2.4952, 1.77971, 1.09679
Dipole moment mu (Debye): 1.3726
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1006.795
Zero-point vibrational energy (Hartree): 0.090638
Internal energy at 0 K (Hartree): -489.949683
Internal energy at 298.15 K (Hartree): -489.942425
Enthalpy at 298.15 K (Hartree): -489.941481
Free energy at 298.15 K (Hartree): -489.982007
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1380.5474103961
Atomization energy at 298.15 K (kcal/mol): -1387.546645782
Atomization enthalpy at 298.15 K (kcal/mol): -1394.65757777
Atomization free energy at 298.15 K (kcal/mol): -1290.560737269