Molecule SMILES: CC12C3C1N1C3C21C#N
Rotational constants A, B, C (GHz): 2.92045, 1.69989, 1.2688
Dipole moment mu (Debye): 5.0411
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 977.9826
Zero-point vibrational energy (Hartree): 0.112138
Internal energy at 0 K (Hartree): -379.563524
Internal energy at 298.15 K (Hartree): -379.556213
Enthalpy at 298.15 K (Hartree): -379.555269
Free energy at 298.15 K (Hartree): -379.595221
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1547.91410084
Atomization energy at 298.15 K (kcal/mol): -1556.6590662641
Atomization enthalpy at 298.15 K (kcal/mol): -1564.955990262
Atomization free energy at 298.15 K (kcal/mol): -1444.931088814