Molecule SMILES: C1OC23C1OC1C2NC31
Rotational constants A, B, C (GHz): 3.17415, 2.0264, 1.5101
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 860.4021
Zero-point vibrational energy (Hartree): 0.126155
Internal energy at 0 K (Hartree): -437.744518
Internal energy at 298.15 K (Hartree): -437.738518
Enthalpy at 298.15 K (Hartree): -437.737574
Free energy at 298.15 K (Hartree): -437.774606
Heat capacity at 298.15 K (cal/mol K): 25.381
Atomization energy at 0 K (kcal/mol): -1536.7419306041
Atomization energy at 298.15 K (kcal/mol): -1547.197485562
Atomization enthalpy at 298.15 K (kcal/mol): -1556.087405565
Atomization free energy at 298.15 K (kcal/mol): -1425.859835286