Molecule SMILES: CC1C2C(CCN12)C#N
Rotational constants A, B, C (GHz): 3.22513, 1.19417, 1.11585
Dipole moment mu (Debye): 4.4864
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1168.3146
Zero-point vibrational energy (Hartree): 0.161
Internal energy at 0 K (Hartree): -382.068183
Internal energy at 298.15 K (Hartree): -382.059783
Enthalpy at 298.15 K (Hartree): -382.058839
Free energy at 298.15 K (Hartree): -382.101551
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1863.906925443
Atomization energy at 298.15 K (kcal/mol): -1875.5227445421
Atomization enthalpy at 298.15 K (kcal/mol): -1886.19165256
Atomization free energy at 298.15 K (kcal/mol): -1735.2305574121