Molecule SMILES: COC1CN(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.15086, 1.21126, 0.97141
Dipole moment mu (Debye): 4.0654
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1246.0737
Zero-point vibrational energy (Hartree): 0.147523
Internal energy at 0 K (Hartree): -476.271173
Internal energy at 298.15 K (Hartree): -476.261996
Enthalpy at 298.15 K (Hartree): -476.261052
Free energy at 298.15 K (Hartree): -476.305796
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1730.204210322
Atomization energy at 298.15 K (kcal/mol): -1740.442647166
Atomization enthalpy at 298.15 K (kcal/mol): -1750.518559179
Atomization free energy at 298.15 K (kcal/mol): -1608.5408828751