Molecule SMILES: CN1CC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.28848, 1.36443, 1.26072
Dipole moment mu (Debye): 1.6702
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1085.7987
Zero-point vibrational energy (Hartree): 0.160395
Internal energy at 0 K (Hartree): -382.012266
Internal energy at 298.15 K (Hartree): -382.004512
Enthalpy at 298.15 K (Hartree): -382.003568
Free energy at 298.15 K (Hartree): -382.044225
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1828.81850469
Atomization energy at 298.15 K (kcal/mol): -1840.839694603
Atomization enthalpy at 298.15 K (kcal/mol): -1851.508602621
Atomization free energy at 298.15 K (kcal/mol): -1699.257976478