Molecule SMILES: CC(=O)NC1COC1
Rotational constants A, B, C (GHz): 5.51475, 1.01932, 0.99037
Dipole moment mu (Debye): 3.0312
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1214.5181
Zero-point vibrational energy (Hartree): 0.141328
Internal energy at 0 K (Hartree): -401.009452
Internal energy at 298.15 K (Hartree): -401.000712
Enthalpy at 298.15 K (Hartree): -400.999767
Free energy at 298.15 K (Hartree): -401.045275
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1606.495831044
Atomization energy at 298.15 K (kcal/mol): -1616.119936577
Atomization enthalpy at 298.15 K (kcal/mol): -1625.602852585
Atomization free energy at 298.15 K (kcal/mol): -1494.968656474