Molecule SMILES: CC(=NC)NC(=O)N
Rotational constants A, B, C (GHz): 5.03323, 1.12759, 0.93471
Dipole moment mu (Debye): 2.0027
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1223.1645
Zero-point vibrational energy (Hartree): 0.140997
Internal energy at 0 K (Hartree): -397.230977
Internal energy at 298.15 K (Hartree): -397.221359
Enthalpy at 298.15 K (Hartree): -397.220415
Free energy at 298.15 K (Hartree): -397.266593
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1584.62965243
Atomization energy at 298.15 K (kcal/mol): -1593.702177552
Atomization enthalpy at 298.15 K (kcal/mol): -1603.185721069
Atomization free energy at 298.15 K (kcal/mol): -1472.612393331