Molecule SMILES: CCNCC(=O)OCC
Rotational constants A, B, C (GHz): 4.80168, 0.61513, 0.59627
Dipole moment mu (Debye): 1.7762
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1998.914
Zero-point vibrational energy (Hartree): 0.192239
Internal energy at 0 K (Hartree): -441.518229
Internal energy at 298.15 K (Hartree): -441.507145
Enthalpy at 298.15 K (Hartree): -441.506201
Free energy at 298.15 K (Hartree): -441.556166
Heat capacity at 298.15 K (cal/mol K): 38.175
Atomization energy at 0 K (kcal/mol): -2021.2246867611
Atomization energy at 298.15 K (kcal/mol): -2033.821302427
Atomization enthalpy at 298.15 K (kcal/mol): -2046.26919846
Atomization free energy at 298.15 K (kcal/mol): -1875.155024268