Molecule SMILES: O=CN1CC2CCCC12
Rotational constants A, B, C (GHz): 3.81722, 1.11146, 0.95189
Dipole moment mu (Debye): 4.4624
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1264.3391
Zero-point vibrational energy (Hartree): 0.173437
Internal energy at 0 K (Hartree): -403.17696
Internal energy at 298.15 K (Hartree): -403.168874
Enthalpy at 298.15 K (Hartree): -403.16793
Free energy at 298.15 K (Hartree): -403.210576
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1944.093790517
Atomization energy at 298.15 K (kcal/mol): -1956.7952001861
Atomization enthalpy at 298.15 K (kcal/mol): -1968.057104209
Atomization free energy at 298.15 K (kcal/mol): -1808.939647079