Molecule SMILES: CC1=NCC2CN=CN12
Rotational constants A, B, C (GHz): 2.92506, 1.71734, 1.17853
Dipole moment mu (Debye): 1.0241
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1045.6733
Zero-point vibrational energy (Hartree): 0.15072
Internal energy at 0 K (Hartree): -398.160917
Internal energy at 298.15 K (Hartree): -398.153316
Enthalpy at 298.15 K (Hartree): -398.152372
Free energy at 298.15 K (Hartree): -398.193263
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1773.494173705
Atomization energy at 298.15 K (kcal/mol): -1784.7221922421
Atomization enthalpy at 298.15 K (kcal/mol): -1794.798104255
Atomization free energy at 298.15 K (kcal/mol): -1650.553865443