Molecule SMILES: CC1(CO)COC(=N)C1
Rotational constants A, B, C (GHz): 2.86838, 1.15892, 1.0894
Dipole moment mu (Debye): 2.7852
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1217.6377
Zero-point vibrational energy (Hartree): 0.170959
Internal energy at 0 K (Hartree): -440.307761
Internal energy at 298.15 K (Hartree): -440.298555
Enthalpy at 298.15 K (Hartree): -440.297611
Free energy at 298.15 K (Hartree): -440.341527
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1889.4967424631
Atomization energy at 298.15 K (kcal/mol): -1901.494714543
Atomization enthalpy at 298.15 K (kcal/mol): -1912.756618566
Atomization free energy at 298.15 K (kcal/mol): -1754.180701703