Molecule SMILES: OC12CCC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.72424, 1.51649, 1.21949
Dipole moment mu (Debye): 3.6151
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1036.5248
Zero-point vibrational energy (Hartree): 0.122752
Internal energy at 0 K (Hartree): -437.857077
Internal energy at 298.15 K (Hartree): -437.848467
Enthalpy at 298.15 K (Hartree): -437.847523
Free energy at 298.15 K (Hartree): -437.889905
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1607.3737161351
Atomization energy at 298.15 K (kcal/mol): -1616.1914726031
Atomization enthalpy at 298.15 K (kcal/mol): -1625.081392606
Atomization free energy at 298.15 K (kcal/mol): -1498.2109954771