Molecule SMILES: CC1CC2C(CN12)C#N
Rotational constants A, B, C (GHz): 4.22824, 1.04217, 0.9546
Dipole moment mu (Debye): 4.7479
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1266.1034
Zero-point vibrational energy (Hartree): 0.160401
Internal energy at 0 K (Hartree): -382.041433
Internal energy at 298.15 K (Hartree): -382.033189
Enthalpy at 298.15 K (Hartree): -382.032245
Free energy at 298.15 K (Hartree): -382.074735
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1847.121059693
Atomization energy at 298.15 K (kcal/mol): -1858.8347701961
Atomization enthalpy at 298.15 K (kcal/mol): -1869.503678214
Atomization free energy at 298.15 K (kcal/mol): -1718.4032760681