Molecule SMILES: CN1CCn2c1cnn2
Rotational constants A, B, C (GHz): 3.16867, 1.68457, 1.13577
Dipole moment mu (Debye): 5.9092
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1041.5238
Zero-point vibrational energy (Hartree): 0.139312
Internal energy at 0 K (Hartree): -414.177333
Internal energy at 298.15 K (Hartree): -414.169932
Enthalpy at 298.15 K (Hartree): -414.168988
Free energy at 298.15 K (Hartree): -414.209243
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1635.191190105
Atomization energy at 298.15 K (kcal/mol): -1645.655530189
Atomization enthalpy at 298.15 K (kcal/mol): -1655.138446197
Atomization free energy at 298.15 K (kcal/mol): -1518.354661886