Molecule SMILES: CC12CCN1C(C2)C#N
Rotational constants A, B, C (GHz): 3.07217, 1.25444, 1.08316
Dipole moment mu (Debye): 5.1611
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1174.6686
Zero-point vibrational energy (Hartree): 0.159735
Internal energy at 0 K (Hartree): -382.046529
Internal energy at 298.15 K (Hartree): -382.038152
Enthalpy at 298.15 K (Hartree): -382.037207
Free energy at 298.15 K (Hartree): -382.079864
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1850.3188455571
Atomization energy at 298.15 K (kcal/mol): -1861.9490973631
Atomization enthalpy at 298.15 K (kcal/mol): -1872.617377872
Atomization free energy at 298.15 K (kcal/mol): -1721.621769729