Molecule SMILES: C(CO)NC(=O)N
Rotational constants A, B, C (GHz): 6.33957, 1.33199, 1.1392
Dipole moment mu (Debye): 4.0322
Isotropic polarizability alpha (Bohr^3): 54.97
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 993.3409
Zero-point vibrational energy (Hartree): 0.125275
Internal energy at 0 K (Hartree): -379.006904
Internal energy at 298.15 K (Hartree): -378.998708
Enthalpy at 298.15 K (Hartree): -378.997764
Free energy at 298.15 K (Hartree): -379.04013
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1360.140817716
Atomization energy at 298.15 K (kcal/mol): -1368.327927639
Atomization enthalpy at 298.15 K (kcal/mol): -1376.626106655
Atomization free energy at 298.15 K (kcal/mol): -1262.488494645