Molecule SMILES: O=C1CNCC2CN12
Rotational constants A, B, C (GHz): 2.8972, 2.6226, 1.55052
Dipole moment mu (Debye): 3.565
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 811.3032
Zero-point vibrational energy (Hartree): 0.133429
Internal energy at 0 K (Hartree): -379.914168
Internal energy at 298.15 K (Hartree): -379.907512
Enthalpy at 298.15 K (Hartree): -379.906568
Free energy at 298.15 K (Hartree): -379.945014
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1534.775944907
Atomization energy at 298.15 K (kcal/mol): -1544.819226452
Atomization enthalpy at 298.15 K (kcal/mol): -1553.709773964
Atomization free energy at 298.15 K (kcal/mol): -1426.759055683