Molecule SMILES: CC(O)C1(N)COC1=O
Rotational constants A, B, C (GHz): 2.13507, 1.45977, 1.4178
Dipole moment mu (Debye): 2.4711
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1063.9467
Zero-point vibrational energy (Hartree): 0.146694
Internal energy at 0 K (Hartree): -476.237593
Internal energy at 298.15 K (Hartree): -476.228228
Enthalpy at 298.15 K (Hartree): -476.227284
Free energy at 298.15 K (Hartree): -476.271552
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1709.1324581021
Atomization energy at 298.15 K (kcal/mol): -1719.2529232541
Atomization enthalpy at 298.15 K (kcal/mol): -1729.3288352671
Atomization free energy at 298.15 K (kcal/mol): -1587.052464679