Molecule SMILES: c1c(con1)CN2CC2
Rotational constants A, B, C (GHz): 4.96681, 0.89315, 0.85901
Dipole moment mu (Debye): 3.8651
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1357.8663
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -417.962035
Internal energy at 298.15 K (Hartree): -417.954265
Enthalpy at 298.15 K (Hartree): -417.953321
Free energy at 298.15 K (Hartree): -417.995716
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1660.9648672621
Atomization energy at 298.15 K (kcal/mol): -1671.1982840341
Atomization enthalpy at 298.15 K (kcal/mol): -1680.681200042
Atomization free energy at 298.15 K (kcal/mol): -1545.5998476481