Molecule SMILES: C1NC23C1OC1C2OC31
Rotational constants A, B, C (GHz): 3.19324, 1.99197, 1.49346
Dipole moment mu (Debye): 1.3229
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 865.1029
Zero-point vibrational energy (Hartree): 0.125861
Internal energy at 0 K (Hartree): -437.746853
Internal energy at 298.15 K (Hartree): -437.740798
Enthalpy at 298.15 K (Hartree): -437.739854
Free energy at 298.15 K (Hartree): -437.776981
Heat capacity at 298.15 K (cal/mol K): 25.708
Atomization energy at 0 K (kcal/mol): -1538.207164119
Atomization energy at 298.15 K (kcal/mol): -1548.628206082
Atomization enthalpy at 298.15 K (kcal/mol): -1557.518126085
Atomization free energy at 298.15 K (kcal/mol): -1427.350169161