Molecule SMILES: CNc1[nH]cnc(=O)n1
Rotational constants A, B, C (GHz): 3.05467, 1.37972, 0.95697
Dipole moment mu (Debye): 9.2624
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1163.3948
Zero-point vibrational energy (Hartree): 0.114362
Internal energy at 0 K (Hartree): -450.186262
Internal energy at 298.15 K (Hartree): -450.177872
Enthalpy at 298.15 K (Hartree): -450.176928
Free energy at 298.15 K (Hartree): -450.219979
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1504.460985117
Atomization energy at 298.15 K (kcal/mol): -1512.526985803
Atomization enthalpy at 298.15 K (kcal/mol): -1520.823909801
Atomization free energy at 298.15 K (kcal/mol): -1401.873303761