Molecule SMILES: CC1(CC11CCC1)C#N
Rotational constants A, B, C (GHz): 2.64485, 1.31272, 1.06888
Dipole moment mu (Debye): 4.2798
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1208.3739
Zero-point vibrational energy (Hartree): 0.170488
Internal energy at 0 K (Hartree): -366.012779
Internal energy at 298.15 K (Hartree): -366.00364
Enthalpy at 298.15 K (Hartree): -366.002695
Free energy at 298.15 K (Hartree): -366.046792
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1977.7445881511
Atomization energy at 298.15 K (kcal/mol): -1989.7858583521
Atomization enthalpy at 298.15 K (kcal/mol): -2001.047134866
Atomization free energy at 298.15 K (kcal/mol): -1843.0955894581