Molecule SMILES: CCn1c(ccc1N)C
Rotational constants A, B, C (GHz): 1.87729, 1.86864, 1.01603
Dipole moment mu (Debye): 1.5799
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1229.6262
Zero-point vibrational energy (Hartree): 0.182936
Internal energy at 0 K (Hartree): -383.31266
Internal energy at 298.15 K (Hartree): -383.30276
Enthalpy at 298.15 K (Hartree): -383.301816
Free energy at 298.15 K (Hartree): -383.347348
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2016.975823322
Atomization energy at 298.15 K (kcal/mol): -2029.427484409
Atomization enthalpy at 298.15 K (kcal/mol): -2041.282384437
Atomization free energy at 298.15 K (kcal/mol): -1875.756805399