Molecule SMILES: CCN(C)C(=O)CCO
Rotational constants A, B, C (GHz): 3.41153, 0.77996, 0.67891
Dipole moment mu (Debye): 2.0658
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1718.3845
Zero-point vibrational energy (Hartree): 0.1919
Internal energy at 0 K (Hartree): -441.511838
Internal energy at 298.15 K (Hartree): -441.500407
Enthalpy at 298.15 K (Hartree): -441.499463
Free energy at 298.15 K (Hartree): -441.549875
Heat capacity at 298.15 K (cal/mol K): 39.173
Atomization energy at 0 K (kcal/mol): -2017.2142767421
Atomization energy at 298.15 K (kcal/mol): -2029.593146785
Atomization enthalpy at 298.15 K (kcal/mol): -2042.041042818
Atomization free energy at 298.15 K (kcal/mol): -1871.207365149