Molecule SMILES: CN=COC(C)CO
Rotational constants A, B, C (GHz): 4.62502, 0.91824, 0.83886
Dipole moment mu (Debye): 2.9388
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1420.786
Zero-point vibrational energy (Hartree): 0.162773
Internal energy at 0 K (Hartree): -402.194097
Internal energy at 298.15 K (Hartree): -402.184295
Enthalpy at 298.15 K (Hartree): -402.183351
Free energy at 298.15 K (Hartree): -402.229347
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1722.019610435
Atomization energy at 298.15 K (kcal/mol): -1732.754406898
Atomization enthalpy at 298.15 K (kcal/mol): -1743.423942425
Atomization free energy at 298.15 K (kcal/mol): -1596.761911436