Molecule SMILES: O=C1CCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.39928, 1.52915, 1.39545
Dipole moment mu (Debye): 4.6531
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1002.7909
Zero-point vibrational energy (Hartree): 0.125711
Internal energy at 0 K (Hartree): -400.784945
Internal energy at 298.15 K (Hartree): -400.777407
Enthalpy at 298.15 K (Hartree): -400.776463
Free energy at 298.15 K (Hartree): -400.817267
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1698.7860897101
Atomization energy at 298.15 K (kcal/mol): -1708.2771633351
Atomization enthalpy at 298.15 K (kcal/mol): -1717.167083338
Atomization free energy at 298.15 K (kcal/mol): -1589.5618731701