Molecule SMILES: C1COC(O1)CC(=O)N
Rotational constants A, B, C (GHz): 4.16211, 0.9627, 0.81611
Dipole moment mu (Debye): 4.8937
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1370.4016
Zero-point vibrational energy (Hartree): 0.148156
Internal energy at 0 K (Hartree): -476.258541
Internal energy at 298.15 K (Hartree): -476.249589
Enthalpy at 298.15 K (Hartree): -476.248644
Free energy at 298.15 K (Hartree): -476.29406
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1722.277516634
Atomization energy at 298.15 K (kcal/mol): -1732.6571430031
Atomization enthalpy at 298.15 K (kcal/mol): -1742.732427507
Atomization free energy at 298.15 K (kcal/mol): -1601.176437251