Molecule SMILES: O=C1OCCCN2CC12
Rotational constants A, B, C (GHz): 2.43459, 1.76954, 1.16586
Dipole moment mu (Debye): 4.0804
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1056.0205
Zero-point vibrational energy (Hartree): 0.149324
Internal energy at 0 K (Hartree): -439.083111
Internal energy at 298.15 K (Hartree): -439.075373
Enthalpy at 298.15 K (Hartree): -439.074429
Free energy at 298.15 K (Hartree): -439.115811
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1748.869465527
Atomization energy at 298.15 K (kcal/mol): -1760.011515331
Atomization enthalpy at 298.15 K (kcal/mol): -1770.087427344
Atomization free energy at 298.15 K (kcal/mol): -1626.2554619451