Molecule SMILES: CCN(CC)C(=O)OC
Rotational constants A, B, C (GHz): 1.95224, 1.30365, 0.87354
Dipole moment mu (Debye): 2.2589
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1432.1386
Zero-point vibrational energy (Hartree): 0.192294
Internal energy at 0 K (Hartree): -441.532554
Internal energy at 298.15 K (Hartree): -441.521349
Enthalpy at 298.15 K (Hartree): -441.520405
Free energy at 298.15 K (Hartree): -441.57
Heat capacity at 298.15 K (cal/mol K): 38.507
Atomization energy at 0 K (kcal/mol): -2030.2137531861
Atomization energy at 298.15 K (kcal/mol): -2042.734440263
Atomization enthalpy at 298.15 K (kcal/mol): -2055.182336296
Atomization free energy at 298.15 K (kcal/mol): -1883.835983774