Molecule SMILES: OCC(O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.36164, 1.09613, 0.97099
Dipole moment mu (Debye): 3.0293
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1315.3018
Zero-point vibrational energy (Hartree): 0.170327
Internal energy at 0 K (Hartree): -477.374236
Internal energy at 298.15 K (Hartree): -477.364403
Enthalpy at 298.15 K (Hartree): -477.363458
Free energy at 298.15 K (Hartree): -477.409169
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1794.5345504751
Atomization energy at 298.15 K (kcal/mol): -1806.138446903
Atomization enthalpy at 298.15 K (kcal/mol): -1817.399723417
Atomization free energy at 298.15 K (kcal/mol): -1659.6947890461