Molecule SMILES: CNC1C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 1.96175, 1.61729, 1.18963
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1115.7353
Zero-point vibrational energy (Hartree): 0.147111
Internal energy at 0 K (Hartree): -476.198191
Internal energy at 298.15 K (Hartree): -476.18917
Enthalpy at 298.15 K (Hartree): -476.188226
Free energy at 298.15 K (Hartree): -476.231881
Heat capacity at 298.15 K (cal/mol K): 33.474
Atomization energy at 0 K (kcal/mol): -1684.4073484841
Atomization energy at 298.15 K (kcal/mol): -1694.743676732
Atomization enthalpy at 298.15 K (kcal/mol): -1704.819588745
Atomization free energy at 298.15 K (kcal/mol): -1562.15855514