Molecule SMILES: CNC(=O)OC(C)CO
Rotational constants A, B, C (GHz): 3.34766, 0.8457, 0.74767
Dipole moment mu (Debye): 2.45
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1581.7098
Zero-point vibrational energy (Hartree): 0.168798
Internal energy at 0 K (Hartree): -477.466829
Internal energy at 298.15 K (Hartree): -477.455874
Enthalpy at 298.15 K (Hartree): -477.454929
Free energy at 298.15 K (Hartree): -477.504212
Heat capacity at 298.15 K (cal/mol K): 37.608
Atomization energy at 0 K (kcal/mol): -1852.6374913121
Atomization energy at 298.15 K (kcal/mol): -1863.537322642
Atomization enthalpy at 298.15 K (kcal/mol): -1874.798599156
Atomization free energy at 298.15 K (kcal/mol): -1719.335126933