Molecule SMILES: CCN(CCO)C=O
Rotational constants A, B, C (GHz): 3.34776, 1.31458, 1.03313
Dipole moment mu (Debye): 5.2806
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1171.638
Zero-point vibrational energy (Hartree): 0.165055
Internal energy at 0 K (Hartree): -402.223592
Internal energy at 298.15 K (Hartree): -402.214454
Enthalpy at 298.15 K (Hartree): -402.21351
Free energy at 298.15 K (Hartree): -402.258125
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1740.52798839
Atomization energy at 298.15 K (kcal/mol): -1751.679450829
Atomization enthalpy at 298.15 K (kcal/mol): -1762.348986356
Atomization free energy at 298.15 K (kcal/mol): -1614.820365438