Molecule SMILES: C1CN1C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.06472, 0.94101, 0.82637
Dipole moment mu (Debye): 5.1731
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1371.8717
Zero-point vibrational energy (Hartree): 0.12439
Internal energy at 0 K (Hartree): -471.243669
Internal energy at 298.15 K (Hartree): -471.23465
Enthalpy at 298.15 K (Hartree): -471.233706
Free energy at 298.15 K (Hartree): -471.27873
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1552.412712861
Atomization energy at 298.15 K (kcal/mol): -1560.97256313
Atomization enthalpy at 298.15 K (kcal/mol): -1569.862483133
Atomization free energy at 298.15 K (kcal/mol): -1444.035005962