Molecule SMILES: OC1CCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.0561, 1.78616, 1.4206
Dipole moment mu (Debye): 4.0716
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1008.4466
Zero-point vibrational energy (Hartree): 0.149864
Internal energy at 0 K (Hartree): -401.964402
Internal energy at 298.15 K (Hartree): -401.956512
Enthalpy at 298.15 K (Hartree): -401.955568
Free energy at 298.15 K (Hartree): -401.9968
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1811.0543524091
Atomization energy at 298.15 K (kcal/mol): -1822.101648354
Atomization enthalpy at 298.15 K (kcal/mol): -1832.177560367
Atomization free energy at 298.15 K (kcal/mol): -1688.5068647811