Molecule SMILES: O=CN1CCC1C1CN1
Rotational constants A, B, C (GHz): 2.89457, 1.1036, 0.8397
Dipole moment mu (Debye): 3.2158
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1355.4974
Zero-point vibrational energy (Hartree): 0.160191
Internal energy at 0 K (Hartree): -419.185421
Internal energy at 298.15 K (Hartree): -419.17663
Enthalpy at 298.15 K (Hartree): -419.175686
Free energy at 298.15 K (Hartree): -419.220204
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1800.7989728221
Atomization energy at 298.15 K (kcal/mol): -1812.1688083931
Atomization enthalpy at 298.15 K (kcal/mol): -1822.837716411
Atomization free energy at 298.15 K (kcal/mol): -1672.754506354