Molecule SMILES: OC12C3CC1(CC23)C#N
Rotational constants A, B, C (GHz): 2.6918, 1.56481, 1.34659
Dipole moment mu (Debye): 4.1973
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 990.7431
Zero-point vibrational energy (Hartree): 0.125159
Internal energy at 0 K (Hartree): -400.707739
Internal energy at 298.15 K (Hartree): -400.70036
Enthalpy at 298.15 K (Hartree): -400.699416
Free energy at 298.15 K (Hartree): -400.739376
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1650.3386298561
Atomization energy at 298.15 K (kcal/mol): -1659.9294774121
Atomization enthalpy at 298.15 K (kcal/mol): -1668.819397415
Atomization free energy at 298.15 K (kcal/mol): -1540.6845696511