Molecule SMILES: CC12NCC1NCC2=O
Rotational constants A, B, C (GHz): 2.20872, 1.90953, 1.35452
Dipole moment mu (Debye): 2.922
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1016.4188
Zero-point vibrational energy (Hartree): 0.160548
Internal energy at 0 K (Hartree): -419.199372
Internal energy at 298.15 K (Hartree): -419.191031
Enthalpy at 298.15 K (Hartree): -419.190087
Free energy at 298.15 K (Hartree): -419.232208
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1809.553350881
Atomization energy at 298.15 K (kcal/mol): -1821.205565502
Atomization enthalpy at 298.15 K (kcal/mol): -1831.87447352
Atomization free energy at 298.15 K (kcal/mol): -1680.28712439