Molecule SMILES: O=C1CN2C(C3CO3)C12
Rotational constants A, B, C (GHz): 3.09018, 1.40206, 1.238
Dipole moment mu (Debye): 3.6508
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1034.3913
Zero-point vibrational energy (Hartree): 0.12375
Internal energy at 0 K (Hartree): -437.816644
Internal energy at 298.15 K (Hartree): -437.809081
Enthalpy at 298.15 K (Hartree): -437.808137
Free energy at 298.15 K (Hartree): -437.849436
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1582.001644738
Atomization energy at 298.15 K (kcal/mol): -1591.476403129
Atomization enthalpy at 298.15 K (kcal/mol): -1600.366323132
Atomization free energy at 298.15 K (kcal/mol): -1472.816333756