Molecule SMILES: N=C1OC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 3.62322, 1.11456, 1.03004
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1177.4963
Zero-point vibrational energy (Hartree): 0.12407
Internal energy at 0 K (Hartree): -437.821696
Internal energy at 298.15 K (Hartree): -437.814156
Enthalpy at 298.15 K (Hartree): -437.813212
Free energy at 298.15 K (Hartree): -437.854516
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1585.171820206
Atomization energy at 298.15 K (kcal/mol): -1594.6610113041
Atomization enthalpy at 298.15 K (kcal/mol): -1603.550931307
Atomization free energy at 298.15 K (kcal/mol): -1476.004079476