Molecule SMILES: CC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 3.81621, 1.75386, 1.54647
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 847.9982
Zero-point vibrational energy (Hartree): 0.118242
Internal energy at 0 K (Hartree): -362.638281
Internal energy at 298.15 K (Hartree): -362.631029
Enthalpy at 298.15 K (Hartree): -362.630085
Free energy at 298.15 K (Hartree): -362.669531
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1510.6011606821
Atomization energy at 298.15 K (kcal/mol): -1519.3825216281
Atomization enthalpy at 298.15 K (kcal/mol): -1527.680073135
Atomization free energy at 298.15 K (kcal/mol): -1409.831372899