Molecule SMILES: CNC(=O)C(C)CO
Rotational constants A, B, C (GHz): 4.0645, 1.04774, 1.01854
Dipole moment mu (Debye): 2.4384
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1250.4736
Zero-point vibrational energy (Hartree): 0.163652
Internal energy at 0 K (Hartree): -402.230759
Internal energy at 298.15 K (Hartree): -402.22052
Enthalpy at 298.15 K (Hartree): -402.219575
Free energy at 298.15 K (Hartree): -402.266979
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1745.025345393
Atomization energy at 298.15 K (kcal/mol): -1755.485920423
Atomization enthalpy at 298.15 K (kcal/mol): -1766.154828441
Atomization free energy at 298.15 K (kcal/mol): -1620.376330124