Molecule SMILES: OC12CC1(OCC2)C#N
Rotational constants A, B, C (GHz): 2.44464, 1.66639, 1.27876
Dipole moment mu (Debye): 4.0151
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1009.8306
Zero-point vibrational energy (Hartree): 0.123724
Internal energy at 0 K (Hartree): -437.875853
Internal energy at 298.15 K (Hartree): -437.867606
Enthalpy at 298.15 K (Hartree): -437.866662
Free energy at 298.15 K (Hartree): -437.908791
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1619.1558251191
Atomization energy at 298.15 K (kcal/mol): -1628.201367354
Atomization enthalpy at 298.15 K (kcal/mol): -1637.091287357
Atomization free energy at 298.15 K (kcal/mol): -1510.062130451