Molecule SMILES: CC1C2CCC(C#N)C12
Rotational constants A, B, C (GHz): 2.44735, 1.47011, 1.20681
Dipole moment mu (Debye): 4.1903
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1119.8635
Zero-point vibrational energy (Hartree): 0.17296
Internal energy at 0 K (Hartree): -366.033161
Internal energy at 298.15 K (Hartree): -366.024629
Enthalpy at 298.15 K (Hartree): -366.023685
Free energy at 298.15 K (Hartree): -366.066519
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1990.5344765891
Atomization energy at 298.15 K (kcal/mol): -2002.9566447531
Atomization enthalpy at 298.15 K (kcal/mol): -2014.218548776
Atomization free energy at 298.15 K (kcal/mol): -1855.4744595011