Molecule SMILES: CNC(=O)NC(C)CO
Rotational constants A, B, C (GHz): 3.36761, 0.81187, 0.72314
Dipole moment mu (Debye): 3.9118
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1640.3858
Zero-point vibrational energy (Hartree): 0.180998
Internal energy at 0 K (Hartree): -457.581778
Internal energy at 298.15 K (Hartree): -457.570509
Enthalpy at 298.15 K (Hartree): -457.569565
Free energy at 298.15 K (Hartree): -457.619037
Heat capacity at 298.15 K (cal/mol K): 39.153
Atomization energy at 0 K (kcal/mol): -1912.498084858
Atomization energy at 298.15 K (kcal/mol): -1924.089431106
Atomization enthalpy at 298.15 K (kcal/mol): -1935.944331134
Atomization free energy at 298.15 K (kcal/mol): -1772.38034523