Molecule SMILES: CC12CN1C=NC2C#N
Rotational constants A, B, C (GHz): 2.5178, 1.65923, 1.28771
Dipole moment mu (Debye): 3.7825
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1008.2808
Zero-point vibrational energy (Hartree): 0.125142
Internal energy at 0 K (Hartree): -396.92509
Internal energy at 298.15 K (Hartree): -396.917293
Enthalpy at 298.15 K (Hartree): -396.916349
Free energy at 298.15 K (Hartree): -396.957407
Heat capacity at 298.15 K (cal/mol K): 29.289
Atomization energy at 0 K (kcal/mol): -1625.853228676
Atomization energy at 298.15 K (kcal/mol): -1635.181149961
Atomization enthalpy at 298.15 K (kcal/mol): -1644.071069964
Atomization free energy at 298.15 K (kcal/mol): -1516.265684425