Molecule SMILES: CC(C)OC(=O)CNC
Rotational constants A, B, C (GHz): 3.68666, 0.77314, 0.72162
Dipole moment mu (Debye): 1.7988
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1699.6055
Zero-point vibrational energy (Hartree): 0.191688
Internal energy at 0 K (Hartree): -441.520498
Internal energy at 298.15 K (Hartree): -441.509404
Enthalpy at 298.15 K (Hartree): -441.508459
Free energy at 298.15 K (Hartree): -441.557777
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -2022.648504682
Atomization energy at 298.15 K (kcal/mol): -2035.238845258
Atomization enthalpy at 298.15 K (kcal/mol): -2047.6861137821
Atomization free energy at 298.15 K (kcal/mol): -1876.165941267