Molecule SMILES: OC1CC2CCC12C#N
Rotational constants A, B, C (GHz): 2.09988, 1.64133, 1.24203
Dipole moment mu (Debye): 5.0101
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1079.0254
Zero-point vibrational energy (Hartree): 0.148377
Internal energy at 0 K (Hartree): -401.937327
Internal energy at 298.15 K (Hartree): -401.929093
Enthalpy at 298.15 K (Hartree): -401.928149
Free energy at 298.15 K (Hartree): -401.970255
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1794.064546234
Atomization energy at 298.15 K (kcal/mol): -1804.8959790831
Atomization enthalpy at 298.15 K (kcal/mol): -1814.971891096
Atomization free energy at 298.15 K (kcal/mol): -1671.849638376