Molecule SMILES: CNC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.0938, 1.48768, 0.98677
Dipole moment mu (Debye): 2.7801
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1216.4036
Zero-point vibrational energy (Hartree): 0.146532
Internal energy at 0 K (Hartree): -476.227641
Internal energy at 298.15 K (Hartree): -476.218153
Enthalpy at 298.15 K (Hartree): -476.217209
Free energy at 298.15 K (Hartree): -476.262608
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1702.8874885341
Atomization energy at 298.15 K (kcal/mol): -1712.930770079
Atomization enthalpy at 298.15 K (kcal/mol): -1723.006682092
Atomization free energy at 298.15 K (kcal/mol): -1581.440024183