Molecule SMILES: OCC1NC1(CO)CO
Rotational constants A, B, C (GHz): 2.98521, 0.94869, 0.80811
Dipole moment mu (Debye): 3.2717
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1440.4828
Zero-point vibrational energy (Hartree): 0.169876
Internal energy at 0 K (Hartree): -477.37259
Internal energy at 298.15 K (Hartree): -477.362361
Enthalpy at 298.15 K (Hartree): -477.361416
Free energy at 298.15 K (Hartree): -477.408239
Heat capacity at 298.15 K (cal/mol K): 37.042
Atomization energy at 0 K (kcal/mol): -1793.5016706611
Atomization energy at 298.15 K (kcal/mol): -1804.8570735251
Atomization enthalpy at 298.15 K (kcal/mol): -1816.118350039
Atomization free energy at 298.15 K (kcal/mol): -1659.111205676