Molecule SMILES: CC1OCC(N)C(=O)O1
Rotational constants A, B, C (GHz): 2.90897, 1.37347, 1.00229
Dipole moment mu (Debye): 2.679
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1182.2928
Zero-point vibrational energy (Hartree): 0.148
Internal energy at 0 K (Hartree): -476.257101
Internal energy at 298.15 K (Hartree): -476.24822
Enthalpy at 298.15 K (Hartree): -476.247275
Free energy at 298.15 K (Hartree): -476.290801
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1721.373903674
Atomization energy at 298.15 K (kcal/mol): -1731.7980831821
Atomization enthalpy at 298.15 K (kcal/mol): -1741.8733676861
Atomization free energy at 298.15 K (kcal/mol): -1599.1313854201