Molecule SMILES: O=COC1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.71782, 1.01576, 0.88156
Dipole moment mu (Debye): 5.4294
Isotropic polarizability alpha (Bohr^3): 59.67
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1252.8097
Zero-point vibrational energy (Hartree): 0.10111
Internal energy at 0 K (Hartree): -511.031171
Internal energy at 298.15 K (Hartree): -511.023136
Enthalpy at 298.15 K (Hartree): -511.022191
Free energy at 298.15 K (Hartree): -511.065089
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1443.610182369
Atomization energy at 298.15 K (kcal/mol): -1451.0103960061
Atomization enthalpy at 298.15 K (kcal/mol): -1458.71369649
Atomization free energy at 298.15 K (kcal/mol): -1347.990360949