Molecule SMILES: O=CCN1C2CCC12
Rotational constants A, B, C (GHz): 4.94676, 1.22414, 1.17712
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1055.0094
Zero-point vibrational energy (Hartree): 0.141443
Internal energy at 0 K (Hartree): -363.815842
Internal energy at 298.15 K (Hartree): -363.808288
Enthalpy at 298.15 K (Hartree): -363.807343
Free energy at 298.15 K (Hartree): -363.848721
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1621.679666317
Atomization energy at 298.15 K (kcal/mol): -1632.048625033
Atomization enthalpy at 298.15 K (kcal/mol): -1641.531541041
Atomization free energy at 298.15 K (kcal/mol): -1508.561128923