Molecule SMILES: CC1C2CC2(C)C1C#N
Rotational constants A, B, C (GHz): 2.10815, 1.64195, 1.14925
Dipole moment mu (Debye): 4.2164
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1154.4316
Zero-point vibrational energy (Hartree): 0.170486
Internal energy at 0 K (Hartree): -366.012742
Internal energy at 298.15 K (Hartree): -366.003649
Enthalpy at 298.15 K (Hartree): -366.002705
Free energy at 298.15 K (Hartree): -366.046226
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1977.7213703181
Atomization energy at 298.15 K (kcal/mol): -1989.7915059331
Atomization enthalpy at 298.15 K (kcal/mol): -2001.053409956
Atomization free energy at 298.15 K (kcal/mol): -1842.7404193641