Molecule SMILES: CC1C2NC2(C)C1C#N
Rotational constants A, B, C (GHz): 2.11797, 1.69091, 1.15191
Dipole moment mu (Debye): 5.4604
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1131.3589
Zero-point vibrational energy (Hartree): 0.159021
Internal energy at 0 K (Hartree): -382.052228
Internal energy at 298.15 K (Hartree): -382.043283
Enthalpy at 298.15 K (Hartree): -382.042339
Free energy at 298.15 K (Hartree): -382.0856
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1853.895019348
Atomization energy at 298.15 K (kcal/mol): -1865.168846042
Atomization enthalpy at 298.15 K (kcal/mol): -1875.83775406
Atomization free energy at 298.15 K (kcal/mol): -1725.221161353