Molecule SMILES: CC12C3CN1C(=O)C2N3
Rotational constants A, B, C (GHz): 2.59214, 1.75824, 1.63619
Dipole moment mu (Debye): 4.8346
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 925.7854
Zero-point vibrational energy (Hartree): 0.137045
Internal energy at 0 K (Hartree): -417.956142
Internal energy at 298.15 K (Hartree): -417.948868
Enthalpy at 298.15 K (Hartree): -417.947924
Free energy at 298.15 K (Hartree): -417.987549
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1657.266956725
Atomization energy at 298.15 K (kcal/mol): -1667.8116179611
Atomization enthalpy at 298.15 K (kcal/mol): -1677.2945339691
Atomization free energy at 298.15 K (kcal/mol): -1540.474981645