Molecule SMILES: CN(CCO)CC(=O)N
Rotational constants A, B, C (GHz): 2.2386, 1.20183, 0.89915
Dipole moment mu (Debye): 2.7736
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1348.3927
Zero-point vibrational energy (Hartree): 0.182327
Internal energy at 0 K (Hartree): -457.555694
Internal energy at 298.15 K (Hartree): -457.545461
Enthalpy at 298.15 K (Hartree): -457.544516
Free energy at 298.15 K (Hartree): -457.591478
Heat capacity at 298.15 K (cal/mol K): 37.269
Atomization energy at 0 K (kcal/mol): -1896.1301401021
Atomization energy at 298.15 K (kcal/mol): -1908.371585674
Atomization enthalpy at 298.15 K (kcal/mol): -1920.225858193
Atomization free energy at 298.15 K (kcal/mol): -1755.086824699