Molecule SMILES: CC12CN1C(CC#N)C2
Rotational constants A, B, C (GHz): 4.38504, 0.93514, 0.87044
Dipole moment mu (Debye): 5.4384
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1367.3801
Zero-point vibrational energy (Hartree): 0.159137
Internal energy at 0 K (Hartree): -382.04658
Internal energy at 298.15 K (Hartree): -382.037803
Enthalpy at 298.15 K (Hartree): -382.036858
Free energy at 298.15 K (Hartree): -382.080348
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -1850.350848516
Atomization energy at 298.15 K (kcal/mol): -1861.7300967221
Atomization enthalpy at 298.15 K (kcal/mol): -1872.398377231
Atomization free energy at 298.15 K (kcal/mol): -1721.9254840851