Molecule SMILES: CC(C)OCC(=O)NC
Rotational constants A, B, C (GHz): 3.17638, 0.77324, 0.65329
Dipole moment mu (Debye): 3.6349
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1784.3371
Zero-point vibrational energy (Hartree): 0.191407
Internal energy at 0 K (Hartree): -441.520758
Internal energy at 298.15 K (Hartree): -441.509425
Enthalpy at 298.15 K (Hartree): -441.508481
Free energy at 298.15 K (Hartree): -441.558786
Heat capacity at 298.15 K (cal/mol K): 39.219
Atomization energy at 0 K (kcal/mol): -2022.811657022
Atomization energy at 298.15 K (kcal/mol): -2035.252022947
Atomization enthalpy at 298.15 K (kcal/mol): -2047.69991898
Atomization free energy at 298.15 K (kcal/mol): -1876.799097848