Molecule SMILES: CC1C2CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.43865, 1.61886, 1.20933
Dipole moment mu (Debye): 4.2656
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1095.9869
Zero-point vibrational energy (Hartree): 0.173351
Internal energy at 0 K (Hartree): -366.029614
Internal energy at 298.15 K (Hartree): -366.021595
Enthalpy at 298.15 K (Hartree): -366.020651
Free energy at 298.15 K (Hartree): -366.061833
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1988.308702166
Atomization energy at 298.15 K (kcal/mol): -2001.0527824471
Atomization enthalpy at 298.15 K (kcal/mol): -2012.31468647
Atomization free energy at 298.15 K (kcal/mol): -1852.5339523271