Molecule SMILES: C1OC1C12NC1C1OC21
Rotational constants A, B, C (GHz): 4.55119, 1.20116, 1.12716
Dipole moment mu (Debye): 2.8275
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1078.9296
Zero-point vibrational energy (Hartree): 0.123596
Internal energy at 0 K (Hartree): -437.746688
Internal energy at 298.15 K (Hartree): -437.73951
Enthalpy at 298.15 K (Hartree): -437.738566
Free energy at 298.15 K (Hartree): -437.778554
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1538.1036251341
Atomization energy at 298.15 K (kcal/mol): -1547.8199744901
Atomization enthalpy at 298.15 K (kcal/mol): -1556.709894493
Atomization free energy at 298.15 K (kcal/mol): -1428.337240818