Molecule SMILES: CC12CC1N=CNC=N2
Rotational constants A, B, C (GHz): 2.74757, 1.70414, 1.23584
Dipole moment mu (Debye): 2.2954
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1037.9172
Zero-point vibrational energy (Hartree): 0.150081
Internal energy at 0 K (Hartree): -398.130098
Internal energy at 298.15 K (Hartree): -398.122391
Enthalpy at 298.15 K (Hartree): -398.121446
Free energy at 298.15 K (Hartree): -398.161902
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1754.154973834
Atomization energy at 298.15 K (kcal/mol): -1765.316476417
Atomization enthalpy at 298.15 K (kcal/mol): -1775.391760921
Atomization free energy at 298.15 K (kcal/mol): -1630.874555694