Molecule SMILES: OC1CN(CC2CO2)C1
Rotational constants A, B, C (GHz): 4.77503, 0.76437, 0.71574
Dipole moment mu (Debye): 0.5989
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1580.3912
Zero-point vibrational energy (Hartree): 0.170225
Internal energy at 0 K (Hartree): -440.222247
Internal energy at 298.15 K (Hartree): -440.21326
Enthalpy at 298.15 K (Hartree): -440.212316
Free energy at 298.15 K (Hartree): -440.256891
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1835.835937837
Atomization energy at 298.15 K (kcal/mol): -1847.971334388
Atomization enthalpy at 298.15 K (kcal/mol): -1859.233238411
Atomization free energy at 298.15 K (kcal/mol): -1701.070849979