Molecule SMILES: CNC(=O)C(O)CCO
Rotational constants A, B, C (GHz): 2.86109, 0.79038, 0.66206
Dipole moment mu (Debye): 3.2626
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1705.9532
Zero-point vibrational energy (Hartree): 0.168999
Internal energy at 0 K (Hartree): -477.448046
Internal energy at 298.15 K (Hartree): -477.43709
Enthalpy at 298.15 K (Hartree): -477.436146
Free energy at 298.15 K (Hartree): -477.4854
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -1840.850989765
Atomization energy at 298.15 K (kcal/mol): -1851.750193586
Atomization enthalpy at 298.15 K (kcal/mol): -1863.012097609
Atomization free energy at 298.15 K (kcal/mol): -1707.530427625