Molecule SMILES: CN1CC2(C1)CN2
Rotational constants A, B, C (GHz): 7.35255, 1.74079, 1.64499
Dipole moment mu (Debye): 1.9136
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 811.8362
Zero-point vibrational energy (Hartree): 0.14888
Internal energy at 0 K (Hartree): -305.838224
Internal energy at 298.15 K (Hartree): -305.831278
Enthalpy at 298.15 K (Hartree): -305.830334
Free energy at 298.15 K (Hartree): -305.868914
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1527.301685208
Atomization energy at 298.15 K (kcal/mol): -1538.051541887
Atomization enthalpy at 298.15 K (kcal/mol): -1547.535712913
Atomization free energy at 298.15 K (kcal/mol): -1415.199084885