Molecule SMILES: C(CNC(=O)N)CO
Rotational constants A, B, C (GHz): 6.98445, 0.69005, 0.65422
Dipole moment mu (Debye): 2.5595
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1663.4015
Zero-point vibrational energy (Hartree): 0.153426
Internal energy at 0 K (Hartree): -418.292213
Internal energy at 298.15 K (Hartree): -418.282464
Enthalpy at 298.15 K (Hartree): -418.28152
Free energy at 298.15 K (Hartree): -418.328205
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1634.984112135
Atomization energy at 298.15 K (kcal/mol): -1644.862986322
Atomization enthalpy at 298.15 K (kcal/mol): -1654.939525844
Atomization free energy at 298.15 K (kcal/mol): -1516.569398781