Molecule SMILES: NC(=O)C12CC1NC=N2
Rotational constants A, B, C (GHz): 3.30604, 1.4859, 1.17079
Dipole moment mu (Debye): 3.66
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1028.2334
Zero-point vibrational energy (Hartree): 0.125892
Internal energy at 0 K (Hartree): -434.101599
Internal energy at 298.15 K (Hartree): -434.093651
Enthalpy at 298.15 K (Hartree): -434.092707
Free energy at 298.15 K (Hartree): -434.134005
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1599.9383619941
Atomization energy at 298.15 K (kcal/mol): -1609.1709019111
Atomization enthalpy at 298.15 K (kcal/mol): -1618.060821914
Atomization free energy at 298.15 K (kcal/mol): -1490.150642372