Molecule SMILES: CC(OC=N)C1COC1
Rotational constants A, B, C (GHz): 3.14005, 0.92272, 0.76365
Dipole moment mu (Debye): 2.8307
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1498.6858
Zero-point vibrational energy (Hartree): 0.169495
Internal energy at 0 K (Hartree): -440.259307
Internal energy at 298.15 K (Hartree): -440.249512
Enthalpy at 298.15 K (Hartree): -440.248568
Free energy at 298.15 K (Hartree): -440.295679
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1859.091421377
Atomization energy at 298.15 K (kcal/mol): -1870.719790656
Atomization enthalpy at 298.15 K (kcal/mol): -1881.981694679
Atomization free energy at 298.15 K (kcal/mol): -1725.410669071