Molecule SMILES: CC1(O)CC2(CC12)C#N
Rotational constants A, B, C (GHz): 3.48018, 1.1573, 1.03251
Dipole moment mu (Debye): 5.1853
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1192.2652
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -401.93993
Internal energy at 298.15 K (Hartree): -401.931285
Enthalpy at 298.15 K (Hartree): -401.930341
Free energy at 298.15 K (Hartree): -401.972786
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1795.6979521611
Atomization energy at 298.15 K (kcal/mol): -1806.271478811
Atomization enthalpy at 298.15 K (kcal/mol): -1816.347390824
Atomization free energy at 298.15 K (kcal/mol): -1673.437863655