Molecule SMILES: NC(=O)N1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.35063, 1.16438, 1.05972
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1129.1652
Zero-point vibrational energy (Hartree): 0.124547
Internal energy at 0 K (Hartree): -433.986015
Internal energy at 298.15 K (Hartree): -433.978429
Enthalpy at 298.15 K (Hartree): -433.977485
Free energy at 298.15 K (Hartree): -434.018398
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1527.408361738
Atomization energy at 298.15 K (kcal/mol): -1536.868059913
Atomization enthalpy at 298.15 K (kcal/mol): -1545.757979916
Atomization free energy at 298.15 K (kcal/mol): -1417.606209409