Molecule SMILES: CC12CC1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.43645, 1.53322, 1.33258
Dipole moment mu (Debye): 3.0394
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1050.518
Zero-point vibrational energy (Hartree): 0.146453
Internal energy at 0 K (Hartree): -401.935517
Internal energy at 298.15 K (Hartree): -401.926715
Enthalpy at 298.15 K (Hartree): -401.925771
Free energy at 298.15 K (Hartree): -401.968479
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1792.9287549441
Atomization energy at 298.15 K (kcal/mol): -1803.4037626811
Atomization enthalpy at 298.15 K (kcal/mol): -1813.479674694
Atomization free energy at 298.15 K (kcal/mol): -1670.7351823921