Molecule SMILES: CC1(O)COC(=N)C1
Rotational constants A, B, C (GHz): 3.85442, 1.56195, 1.46939
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 920.121
Zero-point vibrational energy (Hartree): 0.142022
Internal energy at 0 K (Hartree): -401.023415
Internal energy at 298.15 K (Hartree): -401.015562
Enthalpy at 298.15 K (Hartree): -401.014618
Free energy at 298.15 K (Hartree): -401.055303
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1615.2577392111
Atomization energy at 298.15 K (kcal/mol): -1625.438445227
Atomization enthalpy at 298.15 K (kcal/mol): -1634.921988744
Atomization free energy at 298.15 K (kcal/mol): -1501.261316726