Molecule SMILES: O=C1CC2C3OCC3N12
Rotational constants A, B, C (GHz): 2.89088, 1.88202, 1.58615
Dipole moment mu (Debye): 3.1808
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 875.4299
Zero-point vibrational energy (Hartree): 0.125823
Internal energy at 0 K (Hartree): -437.841071
Internal energy at 298.15 K (Hartree): -437.83443
Enthalpy at 298.15 K (Hartree): -437.833486
Free energy at 298.15 K (Hartree): -437.872207
Heat capacity at 298.15 K (cal/mol K): 26.189
Atomization energy at 0 K (kcal/mol): -1597.3298070811
Atomization energy at 298.15 K (kcal/mol): -1607.38312877
Atomization enthalpy at 298.15 K (kcal/mol): -1616.273048773
Atomization free energy at 298.15 K (kcal/mol): -1487.1053411951