Molecule SMILES: O=C1COC2C3CN1C23
Rotational constants A, B, C (GHz): 2.93128, 2.01699, 1.45861
Dipole moment mu (Debye): 3.5426
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 883.1479
Zero-point vibrational energy (Hartree): 0.126495
Internal energy at 0 K (Hartree): -437.850167
Internal energy at 298.15 K (Hartree): -437.843626
Enthalpy at 298.15 K (Hartree): -437.842682
Free energy at 298.15 K (Hartree): -437.881104
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1603.0376289451
Atomization energy at 298.15 K (kcal/mol): -1613.153701534
Atomization enthalpy at 298.15 K (kcal/mol): -1622.0436215371
Atomization free energy at 298.15 K (kcal/mol): -1492.688288768