Molecule SMILES: CC1NC2(CC12C)C#N
Rotational constants A, B, C (GHz): 2.82417, 1.29567, 1.0777
Dipole moment mu (Debye): 4.1887
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1187.2719
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -382.05112
Internal energy at 298.15 K (Hartree): -382.042058
Enthalpy at 298.15 K (Hartree): -382.041114
Free energy at 298.15 K (Hartree): -382.084585
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -1853.1997393761
Atomization energy at 298.15 K (kcal/mol): -1864.4001475171
Atomization enthalpy at 298.15 K (kcal/mol): -1875.069055535
Atomization free energy at 298.15 K (kcal/mol): -1724.584239718