Molecule SMILES: CCOC(=O)C(C)NC
Rotational constants A, B, C (GHz): 3.80828, 0.80392, 0.75484
Dipole moment mu (Debye): 1.7356
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1644.524
Zero-point vibrational energy (Hartree): 0.191951
Internal energy at 0 K (Hartree): -441.51494
Internal energy at 298.15 K (Hartree): -441.503842
Enthalpy at 298.15 K (Hartree): -441.502898
Free energy at 298.15 K (Hartree): -441.55217
Heat capacity at 298.15 K (cal/mol K): 38.817
Atomization energy at 0 K (kcal/mol): -2019.1608096601
Atomization energy at 298.15 K (kcal/mol): -2031.7486402001
Atomization enthalpy at 298.15 K (kcal/mol): -2044.196536233
Atomization free energy at 298.15 K (kcal/mol): -1872.647498304