Molecule SMILES: O=COC1CN2CCC12
Rotational constants A, B, C (GHz): 4.05355, 0.98163, 0.89445
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1310.2388
Zero-point vibrational energy (Hartree): 0.147858
Internal energy at 0 K (Hartree): -439.05453
Internal energy at 298.15 K (Hartree): -439.046373
Enthalpy at 298.15 K (Hartree): -439.045429
Free energy at 298.15 K (Hartree): -439.089076
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1730.9346307981
Atomization energy at 298.15 K (kcal/mol): -1741.813754331
Atomization enthalpy at 298.15 K (kcal/mol): -1751.889666344
Atomization free energy at 298.15 K (kcal/mol): -1609.47900883