Molecule SMILES: O=C1N2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.94627, 1.57941, 1.28998
Dipole moment mu (Debye): 4.641
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 999.8717
Zero-point vibrational energy (Hartree): 0.124234
Internal energy at 0 K (Hartree): -437.835221
Internal energy at 298.15 K (Hartree): -437.827662
Enthalpy at 298.15 K (Hartree): -437.826718
Free energy at 298.15 K (Hartree): -437.867755
Heat capacity at 298.15 K (cal/mol K): 28.124
Atomization energy at 0 K (kcal/mol): -1593.658879431
Atomization energy at 298.15 K (kcal/mol): -1603.136147858
Atomization enthalpy at 298.15 K (kcal/mol): -1612.026067861
Atomization free energy at 298.15 K (kcal/mol): -1484.311671127