Molecule SMILES: CC12CN=CN1C2C#N
Rotational constants A, B, C (GHz): 2.50921, 1.70468, 1.36273
Dipole moment mu (Debye): 4.1266
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 985.4949
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -396.926504
Internal energy at 298.15 K (Hartree): -396.918673
Enthalpy at 298.15 K (Hartree): -396.917728
Free energy at 298.15 K (Hartree): -396.958732
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1626.740526402
Atomization energy at 298.15 K (kcal/mol): -1636.0471123811
Atomization enthalpy at 298.15 K (kcal/mol): -1644.936404875
Atomization free energy at 298.15 K (kcal/mol): -1517.09713385