Molecule SMILES: CN1CC2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.21409, 2.08805, 1.48261
Dipole moment mu (Debye): 3.4236
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 961.0418
Zero-point vibrational energy (Hartree): 0.162598
Internal energy at 0 K (Hartree): -419.238436
Internal energy at 298.15 K (Hartree): -419.230991
Enthalpy at 298.15 K (Hartree): -419.230047
Free energy at 298.15 K (Hartree): -419.27005
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1834.066362457
Atomization energy at 298.15 K (kcal/mol): -1846.2808251421
Atomization enthalpy at 298.15 K (kcal/mol): -1856.94973316
Atomization free energy at 298.15 K (kcal/mol): -1704.0333199681