Molecule SMILES: CCN(CCO)CC=O
Rotational constants A, B, C (GHz): 3.04026, 0.81672, 0.70749
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1624.9303
Zero-point vibrational energy (Hartree): 0.191114
Internal energy at 0 K (Hartree): -441.464895
Internal energy at 298.15 K (Hartree): -441.45389
Enthalpy at 298.15 K (Hartree): -441.452946
Free energy at 298.15 K (Hartree): -441.501811
Heat capacity at 298.15 K (cal/mol K): 38.743
Atomization energy at 0 K (kcal/mol): -1987.7571217551
Atomization energy at 298.15 K (kcal/mol): -2000.403310632
Atomization enthalpy at 298.15 K (kcal/mol): -2012.851206665
Atomization free energy at 298.15 K (kcal/mol): -1841.046772573