Molecule SMILES: CC(O)C1C2C(O)CN12
Rotational constants A, B, C (GHz): 2.47564, 1.31524, 1.15785
Dipole moment mu (Debye): 1.4928
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1174.3069
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -440.225604
Internal energy at 298.15 K (Hartree): -440.216321
Enthalpy at 298.15 K (Hartree): -440.215376
Free energy at 298.15 K (Hartree): -440.259667
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -1837.94248555
Atomization energy at 298.15 K (kcal/mol): -1849.892139437
Atomization enthalpy at 298.15 K (kcal/mol): -1861.153415951
Atomization free energy at 298.15 K (kcal/mol): -1702.812814963