Molecule SMILES: O=C1NCC1N1CCC1
Rotational constants A, B, C (GHz): 3.38015, 1.18226, 0.92368
Dipole moment mu (Debye): 3.2535
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1264.2688
Zero-point vibrational energy (Hartree): 0.160348
Internal energy at 0 K (Hartree): -419.196325
Internal energy at 298.15 K (Hartree): -419.187863
Enthalpy at 298.15 K (Hartree): -419.186919
Free energy at 298.15 K (Hartree): -419.230209
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1807.641330958
Atomization energy at 298.15 K (kcal/mol): -1819.21761699
Atomization enthalpy at 298.15 K (kcal/mol): -1829.886525008
Atomization free energy at 298.15 K (kcal/mol): -1679.032733899