Molecule SMILES: CC12OC3CNC1C2O3
Rotational constants A, B, C (GHz): 2.88263, 1.79541, 1.64324
Dipole moment mu (Debye): 1.251
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 916.1392
Zero-point vibrational energy (Hartree): 0.149986
Internal energy at 0 K (Hartree): -439.063416
Internal energy at 298.15 K (Hartree): -439.056279
Enthalpy at 298.15 K (Hartree): -439.055334
Free energy at 298.15 K (Hartree): -439.094673
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1736.5106757721
Atomization energy at 298.15 K (kcal/mol): -1748.029858485
Atomization enthalpy at 298.15 K (kcal/mol): -1758.105142989
Atomization free energy at 298.15 K (kcal/mol): -1612.991176703