Molecule SMILES: CC12C3N=CN1CC23N
Rotational constants A, B, C (GHz): 2.46431, 1.86502, 1.59081
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 943.4783
Zero-point vibrational energy (Hartree): 0.149189
Internal energy at 0 K (Hartree): -398.076916
Internal energy at 298.15 K (Hartree): -398.069208
Enthalpy at 298.15 K (Hartree): -398.068264
Free energy at 298.15 K (Hartree): -398.108526
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1720.782790196
Atomization energy at 298.15 K (kcal/mol): -1731.94366527
Atomization enthalpy at 298.15 K (kcal/mol): -1742.019577283
Atomization free energy at 298.15 K (kcal/mol): -1597.38063531