Molecule SMILES: CC12CC1C(C=C2)C#N
Rotational constants A, B, C (GHz): 3.11488, 1.19888, 1.15224
Dipole moment mu (Debye): 4.2418
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1155.72
Zero-point vibrational energy (Hartree): 0.148455
Internal energy at 0 K (Hartree): -364.82972
Internal energy at 298.15 K (Hartree): -364.821657
Enthalpy at 298.15 K (Hartree): -364.820713
Free energy at 298.15 K (Hartree): -364.862211
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1863.2160380341
Atomization energy at 298.15 K (kcal/mol): -1874.1554024311
Atomization enthalpy at 298.15 K (kcal/mol): -1884.231314444
Atomization free energy at 298.15 K (kcal/mol): -1740.9829324151