Molecule SMILES: CC1COC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.09426, 1.87866, 1.28663
Dipole moment mu (Debye): 3.2905
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1043.2366
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -439.083752
Internal energy at 298.15 K (Hartree): -439.075492
Enthalpy at 298.15 K (Hartree): -439.074547
Free energy at 298.15 K (Hartree): -439.116677
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1749.271698796
Atomization energy at 298.15 K (kcal/mol): -1760.086188902
Atomization enthalpy at 298.15 K (kcal/mol): -1770.161473406
Atomization free energy at 298.15 K (kcal/mol): -1626.798884739