Molecule SMILES: CC1CC2(CCN12)C#N
Rotational constants A, B, C (GHz): 3.00984, 1.34346, 1.10902
Dipole moment mu (Debye): 4.8767
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1148.5728
Zero-point vibrational energy (Hartree): 0.159989
Internal energy at 0 K (Hartree): -382.043422
Internal energy at 298.15 K (Hartree): -382.035031
Enthalpy at 298.15 K (Hartree): -382.034087
Free energy at 298.15 K (Hartree): -382.076647
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1848.3691750941
Atomization energy at 298.15 K (kcal/mol): -1859.9906417741
Atomization enthalpy at 298.15 K (kcal/mol): -1870.659549792
Atomization free energy at 298.15 K (kcal/mol): -1719.6030732761