Molecule SMILES: c1nncn1C(=O)N
Rotational constants A, B, C (GHz): 5.3196, 1.68629, 1.28941
Dipole moment mu (Debye): 5.528
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 852.0498
Zero-point vibrational energy (Hartree): 0.085969
Internal energy at 0 K (Hartree): -410.884933
Internal energy at 298.15 K (Hartree): -410.878307
Enthalpy at 298.15 K (Hartree): -410.877363
Free energy at 298.15 K (Hartree): -410.916156
Heat capacity at 298.15 K (cal/mol K): 23.905
Atomization energy at 0 K (kcal/mol): -1219.564996518
Atomization energy at 298.15 K (kcal/mol): -1226.071637339
Atomization enthalpy at 298.15 K (kcal/mol): -1232.590200831
Atomization free energy at 298.15 K (kcal/mol): -1137.910387893