Molecule SMILES: O=CCN1CC2CC12
Rotational constants A, B, C (GHz): 5.99518, 1.14343, 1.08451
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1098.0507
Zero-point vibrational energy (Hartree): 0.141189
Internal energy at 0 K (Hartree): -363.814301
Internal energy at 298.15 K (Hartree): -363.806686
Enthalpy at 298.15 K (Hartree): -363.805742
Free energy at 298.15 K (Hartree): -363.847092
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1620.712674948
Atomization energy at 298.15 K (kcal/mol): -1631.043355615
Atomization enthalpy at 298.15 K (kcal/mol): -1640.526899132
Atomization free energy at 298.15 K (kcal/mol): -1507.538916762