Molecule SMILES: CC1=CCC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.64805, 1.15206, 1.03791
Dipole moment mu (Debye): 4.5308
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1201.3452
Zero-point vibrational energy (Hartree): 0.148493
Internal energy at 0 K (Hartree): -364.839022
Internal energy at 298.15 K (Hartree): -364.830889
Enthalpy at 298.15 K (Hartree): -364.829945
Free energy at 298.15 K (Hartree): -364.871505
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1869.0531267521
Atomization energy at 298.15 K (kcal/mol): -1879.9485655191
Atomization enthalpy at 298.15 K (kcal/mol): -1890.024477532
Atomization free energy at 298.15 K (kcal/mol): -1746.8150010611