Molecule SMILES: C1CC1CC2(CC2)C#N
Rotational constants A, B, C (GHz): 2.61011, 1.10819, 0.92163
Dipole moment mu (Debye): 3.9918
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1349.018
Zero-point vibrational energy (Hartree): 0.171043
Internal energy at 0 K (Hartree): -366.004934
Internal energy at 298.15 K (Hartree): -365.995906
Enthalpy at 298.15 K (Hartree): -365.994962
Free energy at 298.15 K (Hartree): -366.039364
Heat capacity at 298.15 K (cal/mol K): 33.822
Atomization energy at 0 K (kcal/mol): -1972.821780046
Atomization energy at 298.15 K (kcal/mol): -1984.932703746
Atomization enthalpy at 298.15 K (kcal/mol): -1996.194607769
Atomization free energy at 298.15 K (kcal/mol): -1838.434452606