Molecule SMILES: C(=O)NC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.13756, 0.79174, 0.71397
Dipole moment mu (Debye): 7.8857
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1488.1789
Zero-point vibrational energy (Hartree): 0.10008
Internal energy at 0 K (Hartree): -507.225173
Internal energy at 298.15 K (Hartree): -507.215882
Enthalpy at 298.15 K (Hartree): -507.214938
Free energy at 298.15 K (Hartree): -507.260574
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1404.473073548
Atomization energy at 298.15 K (kcal/mol): -1411.084508372
Atomization enthalpy at 298.15 K (kcal/mol): -1418.788436365
Atomization free energy at 298.15 K (kcal/mol): -1309.423657809