Molecule SMILES: C1CN(C(=O)N1)C(=O)N
Rotational constants A, B, C (GHz): 2.77012, 1.53473, 1.00681
Dipole moment mu (Debye): 6.9865
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1117.8314
Zero-point vibrational energy (Hartree): 0.126712
Internal energy at 0 K (Hartree): -471.28519
Internal energy at 298.15 K (Hartree): -471.276843
Enthalpy at 298.15 K (Hartree): -471.275899
Free energy at 298.15 K (Hartree): -471.318905
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1578.46751405
Atomization energy at 298.15 K (kcal/mol): -1587.449050367
Atomization enthalpy at 298.15 K (kcal/mol): -1596.33897037
Atomization free energy at 298.15 K (kcal/mol): -1469.245180037