Molecule SMILES: CCN(C)CC(=O)OC
Rotational constants A, B, C (GHz): 4.42779, 0.71186, 0.66814
Dipole moment mu (Debye): 1.8219
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1784.7281
Zero-point vibrational energy (Hartree): 0.191337
Internal energy at 0 K (Hartree): -441.502732
Internal energy at 298.15 K (Hartree): -441.491587
Enthalpy at 298.15 K (Hartree): -441.490643
Free energy at 298.15 K (Hartree): -441.540166
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -2011.500179788
Atomization energy at 298.15 K (kcal/mol): -2024.058517405
Atomization enthalpy at 298.15 K (kcal/mol): -2036.506413438
Atomization free energy at 298.15 K (kcal/mol): -1865.114880268