Molecule SMILES: O=C1CNCC2CCN12
Rotational constants A, B, C (GHz): 2.28598, 1.93784, 1.13666
Dipole moment mu (Debye): 3.9634
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1073.4017
Zero-point vibrational energy (Hartree): 0.163018
Internal energy at 0 K (Hartree): -419.22245
Internal energy at 298.15 K (Hartree): -419.214795
Enthalpy at 298.15 K (Hartree): -419.213851
Free energy at 298.15 K (Hartree): -419.254711
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1824.035003583
Atomization energy at 298.15 K (kcal/mol): -1836.117689378
Atomization enthalpy at 298.15 K (kcal/mol): -1846.786597396
Atomization free energy at 298.15 K (kcal/mol): -1694.407959417