Molecule SMILES: CCN(CCO)C(=O)C
Rotational constants A, B, C (GHz): 2.11726, 1.23484, 0.85851
Dipole moment mu (Debye): 5.3545
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1418.8614
Zero-point vibrational energy (Hartree): 0.192663
Internal energy at 0 K (Hartree): -441.518073
Internal energy at 298.15 K (Hartree): -441.507378
Enthalpy at 298.15 K (Hartree): -441.506434
Free energy at 298.15 K (Hartree): -441.554716
Heat capacity at 298.15 K (cal/mol K): 38.263
Atomization energy at 0 K (kcal/mol): -2021.1267953571
Atomization energy at 298.15 K (kcal/mol): -2033.9675120241
Atomization enthalpy at 298.15 K (kcal/mol): -2046.415408057
Atomization free energy at 298.15 K (kcal/mol): -1874.245136218