Molecule SMILES: OCC(O)(CO)C1CN1
Rotational constants A, B, C (GHz): 2.11683, 1.36236, 1.05875
Dipole moment mu (Debye): 3.006
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1217.0392
Zero-point vibrational energy (Hartree): 0.169611
Internal energy at 0 K (Hartree): -477.376939
Internal energy at 298.15 K (Hartree): -477.366801
Enthalpy at 298.15 K (Hartree): -477.365857
Free energy at 298.15 K (Hartree): -477.411763
Heat capacity at 298.15 K (cal/mol K): 37.296
Atomization energy at 0 K (kcal/mol): -1796.2307073021
Atomization energy at 298.15 K (kcal/mol): -1807.643213485
Atomization enthalpy at 298.15 K (kcal/mol): -1818.905117508
Atomization free energy at 298.15 K (kcal/mol): -1661.322547392