Molecule SMILES: CC1OC(=O)C(N)C1O
Rotational constants A, B, C (GHz): 2.46195, 1.59832, 1.12688
Dipole moment mu (Debye): 3.7276
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1100.5601
Zero-point vibrational energy (Hartree): 0.14849
Internal energy at 0 K (Hartree): -476.268352
Internal energy at 298.15 K (Hartree): -476.25982
Enthalpy at 298.15 K (Hartree): -476.258876
Free energy at 298.15 K (Hartree): -476.301287
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1728.4340074331
Atomization energy at 298.15 K (kcal/mol): -1739.077187582
Atomization enthalpy at 298.15 K (kcal/mol): -1749.153099595
Atomization free energy at 298.15 K (kcal/mol): -1605.7114447941