Molecule SMILES: O=C1COCCN2CC12
Rotational constants A, B, C (GHz): 2.17614, 1.97898, 1.20556
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1034.4063
Zero-point vibrational energy (Hartree): 0.148617
Internal energy at 0 K (Hartree): -439.056516
Internal energy at 298.15 K (Hartree): -439.048728
Enthalpy at 298.15 K (Hartree): -439.047784
Free energy at 298.15 K (Hartree): -439.089094
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1732.1808636721
Atomization energy at 298.15 K (kcal/mol): -1743.291538026
Atomization enthalpy at 298.15 K (kcal/mol): -1753.367450039
Atomization free energy at 298.15 K (kcal/mol): -1609.490303992