Molecule SMILES: C1CC12CC=C(C2)C#N
Rotational constants A, B, C (GHz): 4.36186, 0.99466, 0.88053
Dipole moment mu (Debye): 4.5295
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1315.605
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -364.834455
Internal energy at 298.15 K (Hartree): -364.826449
Enthalpy at 298.15 K (Hartree): -364.825505
Free energy at 298.15 K (Hartree): -364.867511
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1866.187293149
Atomization energy at 298.15 K (kcal/mol): -1877.1624255591
Atomization enthalpy at 298.15 K (kcal/mol): -1887.238337572
Atomization free energy at 298.15 K (kcal/mol): -1744.308730115