Molecule SMILES: OC1(CC11CCN1)C#N
Rotational constants A, B, C (GHz): 2.57038, 1.42908, 1.17803
Dipole moment mu (Debye): 3.3426
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1094.0902
Zero-point vibrational energy (Hartree): 0.135483
Internal energy at 0 K (Hartree): -417.972664
Internal energy at 298.15 K (Hartree): -417.964114
Enthalpy at 298.15 K (Hartree): -417.96317
Free energy at 298.15 K (Hartree): -418.005787
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1667.6346604231
Atomization energy at 298.15 K (kcal/mol): -1677.378620175
Atomization enthalpy at 298.15 K (kcal/mol): -1686.861536183
Atomization free energy at 298.15 K (kcal/mol): -1551.919490787