Molecule SMILES: CC(CO)C1COC1=N
Rotational constants A, B, C (GHz): 2.65172, 1.1, 0.82594
Dipole moment mu (Debye): 2.1762
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1388.6985
Zero-point vibrational energy (Hartree): 0.170262
Internal energy at 0 K (Hartree): -440.280987
Internal energy at 298.15 K (Hartree): -440.271353
Enthalpy at 298.15 K (Hartree): -440.270408
Free energy at 298.15 K (Hartree): -440.315843
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1872.6958164971
Atomization energy at 298.15 K (kcal/mol): -1884.425214725
Atomization enthalpy at 298.15 K (kcal/mol): -1895.686491239
Atomization free energy at 298.15 K (kcal/mol): -1738.063760547