Molecule SMILES: CCN(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.32309, 0.84358, 0.73658
Dipole moment mu (Debye): 5.077
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1579.674
Zero-point vibrational energy (Hartree): 0.167794
Internal energy at 0 K (Hartree): -440.32368
Internal energy at 298.15 K (Hartree): -440.312805
Enthalpy at 298.15 K (Hartree): -440.311861
Free energy at 298.15 K (Hartree): -440.361594
Heat capacity at 298.15 K (cal/mol K): 36.708
Atomization energy at 0 K (kcal/mol): -1899.4860582341
Atomization energy at 298.15 K (kcal/mol): -1910.4367177931
Atomization enthalpy at 298.15 K (kcal/mol): -1921.698621816
Atomization free energy at 298.15 K (kcal/mol): -1766.772924806