Molecule SMILES: CN1CCn2c1ncn2
Rotational constants A, B, C (GHz): 3.11983, 1.75752, 1.15951
Dipole moment mu (Debye): 4.1494
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1027.2525
Zero-point vibrational energy (Hartree): 0.140164
Internal energy at 0 K (Hartree): -414.209506
Internal energy at 298.15 K (Hartree): -414.202103
Enthalpy at 298.15 K (Hartree): -414.201159
Free energy at 298.15 K (Hartree): -414.241485
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1655.380037162
Atomization energy at 298.15 K (kcal/mol): -1665.843122228
Atomization enthalpy at 298.15 K (kcal/mol): -1675.326038236
Atomization free energy at 298.15 K (kcal/mol): -1538.586807064