Molecule SMILES: C1C(=O)NCC12COC2
Rotational constants A, B, C (GHz): 4.01548, 1.09493, 1.01761
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1186.7785
Zero-point vibrational energy (Hartree): 0.149333
Internal energy at 0 K (Hartree): -439.107164
Internal energy at 298.15 K (Hartree): -439.099232
Enthalpy at 298.15 K (Hartree): -439.098288
Free energy at 298.15 K (Hartree): -439.140485
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1763.9629395041
Atomization energy at 298.15 K (kcal/mol): -1774.983252562
Atomization enthalpy at 298.15 K (kcal/mol): -1785.059164575
Atomization free energy at 298.15 K (kcal/mol): -1641.7386190111