Molecule SMILES: CC12CC1C1C(C#N)C21
Rotational constants A, B, C (GHz): 3.24731, 1.29113, 1.18514
Dipole moment mu (Debye): 4.4746
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1110.6325
Zero-point vibrational energy (Hartree): 0.147589
Internal energy at 0 K (Hartree): -364.755843
Internal energy at 298.15 K (Hartree): -364.747876
Enthalpy at 298.15 K (Hartree): -364.746932
Free energy at 298.15 K (Hartree): -364.788091
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1816.8575556411
Atomization energy at 298.15 K (kcal/mol): -1827.8571609021
Atomization enthalpy at 298.15 K (kcal/mol): -1837.933072915
Atomization free energy at 298.15 K (kcal/mol): -1694.4719653351