Molecule SMILES: O=C1CC2OC11CNC21
Rotational constants A, B, C (GHz): 2.4578, 2.16936, 1.5822
Dipole moment mu (Debye): 3.4316
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 874.9587
Zero-point vibrational energy (Hartree): 0.124924
Internal energy at 0 K (Hartree): -437.762436
Internal energy at 298.15 K (Hartree): -437.755718
Enthalpy at 298.15 K (Hartree): -437.754774
Free energy at 298.15 K (Hartree): -437.793269
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1547.9856368661
Atomization energy at 298.15 K (kcal/mol): -1557.990640362
Atomization enthalpy at 298.15 K (kcal/mol): -1566.880560365
Atomization free energy at 298.15 K (kcal/mol): -1437.5710357531