Molecule SMILES: CN(CCO)C(=O)N
Rotational constants A, B, C (GHz): 3.00892, 1.63378, 1.16118
Dipole moment mu (Debye): 5.6418
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1044.733
Zero-point vibrational energy (Hartree): 0.153835
Internal energy at 0 K (Hartree): -418.291261
Internal energy at 298.15 K (Hartree): -418.282083
Enthalpy at 298.15 K (Hartree): -418.281139
Free energy at 298.15 K (Hartree): -418.325605
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1634.3867235671
Atomization energy at 298.15 K (kcal/mol): -1644.623905393
Atomization enthalpy at 298.15 K (kcal/mol): -1654.700444915
Atomization free energy at 298.15 K (kcal/mol): -1514.937875381