Molecule SMILES: O=CN1CC2CCC12
Rotational constants A, B, C (GHz): 4.83879, 1.48859, 1.31073
Dipole moment mu (Debye): 4.3197
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 954.2792
Zero-point vibrational energy (Hartree): 0.143463
Internal energy at 0 K (Hartree): -363.856967
Internal energy at 298.15 K (Hartree): -363.849741
Enthalpy at 298.15 K (Hartree): -363.848797
Free energy at 298.15 K (Hartree): -363.88949
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1647.485973942
Atomization energy at 298.15 K (kcal/mol): -1658.06075561
Atomization enthalpy at 298.15 K (kcal/mol): -1667.544299127
Atomization free energy at 298.15 K (kcal/mol): -1534.144043344