Molecule SMILES: O=C1CCN2CCC12
Rotational constants A, B, C (GHz): 3.22129, 2.29692, 1.5791
Dipole moment mu (Debye): 2.1817
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 828.5659
Zero-point vibrational energy (Hartree): 0.144053
Internal energy at 0 K (Hartree): -363.86418
Internal energy at 298.15 K (Hartree): -363.857443
Enthalpy at 298.15 K (Hartree): -363.856499
Free energy at 298.15 K (Hartree): -363.895306
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1652.012196359
Atomization energy at 298.15 K (kcal/mol): -1662.893829928
Atomization enthalpy at 298.15 K (kcal/mol): -1672.377373445
Atomization free energy at 298.15 K (kcal/mol): -1537.7936356881