Molecule SMILES: OCC1(CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.46319, 1.45397, 1.1383
Dipole moment mu (Debye): 3.3437
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1119.0573
Zero-point vibrational energy (Hartree): 0.147932
Internal energy at 0 K (Hartree): -401.925941
Internal energy at 298.15 K (Hartree): -401.917472
Enthalpy at 298.15 K (Hartree): -401.916528
Free energy at 298.15 K (Hartree): -401.959028
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1786.9197287601
Atomization energy at 298.15 K (kcal/mol): -1797.603696994
Atomization enthalpy at 298.15 K (kcal/mol): -1807.679609007
Atomization free energy at 298.15 K (kcal/mol): -1664.8045948331