Molecule SMILES: O=C1CNCC2CN2C1
Rotational constants A, B, C (GHz): 2.50506, 1.62864, 1.10933
Dipole moment mu (Debye): 3.1501
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1102.5305
Zero-point vibrational energy (Hartree): 0.161625
Internal energy at 0 K (Hartree): -419.17957
Internal energy at 298.15 K (Hartree): -419.17172
Enthalpy at 298.15 K (Hartree): -419.170776
Free energy at 298.15 K (Hartree): -419.21202
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1797.1274176631
Atomization energy at 298.15 K (kcal/mol): -1809.0877392031
Atomization enthalpy at 298.15 K (kcal/mol): -1819.756647221
Atomization free energy at 298.15 K (kcal/mol): -1667.618972698