Molecule SMILES: CC1(CO)OC(=N)C1O
Rotational constants A, B, C (GHz): 2.58727, 1.28806, 1.05453
Dipole moment mu (Debye): 0.1521
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1181.2587
Zero-point vibrational energy (Hartree): 0.145262
Internal energy at 0 K (Hartree): -476.216533
Internal energy at 298.15 K (Hartree): -476.206795
Enthalpy at 298.15 K (Hartree): -476.20585
Free energy at 298.15 K (Hartree): -476.251279
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1695.9171185621
Atomization energy at 298.15 K (kcal/mol): -1705.803522857
Atomization enthalpy at 298.15 K (kcal/mol): -1715.878807361
Atomization free energy at 298.15 K (kcal/mol): -1574.330974722