Molecule SMILES: C1CN1C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.90639, 1.70359, 1.22524
Dipole moment mu (Debye): 0.9854
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 934.8667
Zero-point vibrational energy (Hartree): 0.107044
Internal energy at 0 K (Hartree): -415.886825
Internal energy at 298.15 K (Hartree): -415.878918
Enthalpy at 298.15 K (Hartree): -415.877974
Free energy at 298.15 K (Hartree): -415.919513
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1381.284733471
Atomization energy at 298.15 K (kcal/mol): -1388.76526826
Atomization enthalpy at 298.15 K (kcal/mol): -1396.469823762
Atomization free energy at 298.15 K (kcal/mol): -1287.538653925