Molecule SMILES: CN1C(=O)C2C(O)C12C
Rotational constants A, B, C (GHz): 2.07629, 1.6311, 1.44153
Dipole moment mu (Debye): 3.3285
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1045.2428
Zero-point vibrational energy (Hartree): 0.14584
Internal energy at 0 K (Hartree): -439.078808
Internal energy at 298.15 K (Hartree): -439.069565
Enthalpy at 298.15 K (Hartree): -439.06862
Free energy at 298.15 K (Hartree): -439.112388
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1746.1692943
Atomization energy at 298.15 K (kcal/mol): -1756.366943059
Atomization enthalpy at 298.15 K (kcal/mol): -1766.442227563
Atomization free energy at 298.15 K (kcal/mol): -1624.107498638