Molecule SMILES: CC12CN1CC(C2)C#N
Rotational constants A, B, C (GHz): 3.73114, 1.10335, 0.97373
Dipole moment mu (Debye): 3.8904
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1243.2767
Zero-point vibrational energy (Hartree): 0.160738
Internal energy at 0 K (Hartree): -382.078693
Internal energy at 298.15 K (Hartree): -382.070428
Enthalpy at 298.15 K (Hartree): -382.069484
Free energy at 298.15 K (Hartree): -382.111378
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1870.502045033
Atomization energy at 298.15 K (kcal/mol): -1882.2025778471
Atomization enthalpy at 298.15 K (kcal/mol): -1892.871485865
Atomization free energy at 298.15 K (kcal/mol): -1741.397088355