Molecule SMILES: CC(C)NCC(=O)OC
Rotational constants A, B, C (GHz): 3.83977, 0.7729, 0.73681
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1665.1857
Zero-point vibrational energy (Hartree): 0.191719
Internal energy at 0 K (Hartree): -441.513976
Internal energy at 298.15 K (Hartree): -441.502885
Enthalpy at 298.15 K (Hartree): -441.501941
Free energy at 298.15 K (Hartree): -441.551287
Heat capacity at 298.15 K (cal/mol K): 38.877
Atomization energy at 0 K (kcal/mol): -2018.5558909841
Atomization energy at 298.15 K (kcal/mol): -2031.148114087
Atomization enthalpy at 298.15 K (kcal/mol): -2043.59601012
Atomization free energy at 298.15 K (kcal/mol): -1872.093407857