Molecule SMILES: CN1CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.53528, 1.72951, 1.5177
Dipole moment mu (Debye): 1.836
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 930.0976
Zero-point vibrational energy (Hartree): 0.162528
Internal energy at 0 K (Hartree): -382.002998
Internal energy at 298.15 K (Hartree): -381.996313
Enthalpy at 298.15 K (Hartree): -381.995369
Free energy at 298.15 K (Hartree): -382.033879
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1823.002751278
Atomization energy at 298.15 K (kcal/mol): -1835.694748312
Atomization enthalpy at 298.15 K (kcal/mol): -1846.36365633
Atomization free energy at 298.15 K (kcal/mol): -1692.765768364