Molecule SMILES: CC12CN1C(C2)C#N
Rotational constants A, B, C (GHz): 4.37254, 1.46503, 1.34771
Dipole moment mu (Debye): 5.0005
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 952.4347
Zero-point vibrational energy (Hartree): 0.130712
Internal energy at 0 K (Hartree): -342.756543
Internal energy at 298.15 K (Hartree): -342.74912
Enthalpy at 298.15 K (Hartree): -342.748176
Free energy at 298.15 K (Hartree): -342.788146
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1572.540691545
Atomization energy at 298.15 K (kcal/mol): -1582.1033011961
Atomization enthalpy at 298.15 K (kcal/mol): -1590.993848708
Atomization free energy at 298.15 K (kcal/mol): -1465.254850306