Molecule SMILES: CC(C)OC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.24808, 0.9514, 0.82182
Dipole moment mu (Debye): 1.9258
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1441.7609
Zero-point vibrational energy (Hartree): 0.145114
Internal energy at 0 K (Hartree): -476.297093
Internal energy at 298.15 K (Hartree): -476.286881
Enthalpy at 298.15 K (Hartree): -476.285937
Free energy at 298.15 K (Hartree): -476.333019
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -1746.4692436021
Atomization energy at 298.15 K (kcal/mol): -1756.058208631
Atomization enthalpy at 298.15 K (kcal/mol): -1766.134120644
Atomization free energy at 298.15 K (kcal/mol): -1625.623560382