Molecule SMILES: CCN(CCO)C(=O)N
Rotational constants A, B, C (GHz): 2.13757, 1.29312, 0.91091
Dipole moment mu (Debye): 4.8869
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1345.4644
Zero-point vibrational energy (Hartree): 0.182155
Internal energy at 0 K (Hartree): -457.58101
Internal energy at 298.15 K (Hartree): -457.570539
Enthalpy at 298.15 K (Hartree): -457.569595
Free energy at 298.15 K (Hartree): -457.61711
Heat capacity at 298.15 K (cal/mol K): 37.913
Atomization energy at 0 K (kcal/mol): -1912.0161579461
Atomization energy at 298.15 K (kcal/mol): -1924.108256376
Atomization enthalpy at 298.15 K (kcal/mol): -1935.963156404
Atomization free energy at 298.15 K (kcal/mol): -1771.171135387