Molecule SMILES: OC1C2OC(=N)C(=O)C12
Rotational constants A, B, C (GHz): 2.51892, 1.7302, 1.41072
Dipole moment mu (Debye): 5.6385
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 935.9582
Zero-point vibrational energy (Hartree): 0.100744
Internal energy at 0 K (Hartree): -473.818025
Internal energy at 298.15 K (Hartree): -473.810577
Enthalpy at 298.15 K (Hartree): -473.809633
Free energy at 298.15 K (Hartree): -473.850098
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1446.535001818
Atomization energy at 298.15 K (kcal/mol): -1454.304190747
Atomization enthalpy at 298.15 K (kcal/mol): -1462.0081187401
Atomization free energy at 298.15 K (kcal/mol): -1350.013449965