Molecule SMILES: CC(C)CNC(=O)OC
Rotational constants A, B, C (GHz): 3.77963, 0.73422, 0.68217
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1766.2186
Zero-point vibrational energy (Hartree): 0.192081
Internal energy at 0 K (Hartree): -441.539069
Internal energy at 298.15 K (Hartree): -441.527776
Enthalpy at 298.15 K (Hartree): -441.526832
Free energy at 298.15 K (Hartree): -441.577081
Heat capacity at 298.15 K (cal/mol K): 39.068
Atomization energy at 0 K (kcal/mol): -2034.301974321
Atomization energy at 298.15 K (kcal/mol): -2046.7674406061
Atomization enthalpy at 298.15 K (kcal/mol): -2059.215336639
Atomization free energy at 298.15 K (kcal/mol): -1888.2793750031