Molecule SMILES: C(CCO)CNC(=O)N
Rotational constants A, B, C (GHz): 6.13973, 0.46057, 0.44659
Dipole moment mu (Debye): 4.5924
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 2397.1061
Zero-point vibrational energy (Hartree): 0.181735
Internal energy at 0 K (Hartree): -457.581131
Internal energy at 298.15 K (Hartree): -457.569977
Enthalpy at 298.15 K (Hartree): -457.569033
Free energy at 298.15 K (Hartree): -457.619768
Heat capacity at 298.15 K (cal/mol K): 38.625
Atomization energy at 0 K (kcal/mol): -1912.092086535
Atomization energy at 298.15 K (kcal/mol): -1923.755596318
Atomization enthalpy at 298.15 K (kcal/mol): -1935.610496346
Atomization free energy at 298.15 K (kcal/mol): -1772.839054309