Molecule SMILES: CC(=O)C1(O)COC1=N
Rotational constants A, B, C (GHz): 2.30696, 1.48871, 1.33235
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1044.8867
Zero-point vibrational energy (Hartree): 0.121551
Internal energy at 0 K (Hartree): -475.030902
Internal energy at 298.15 K (Hartree): -475.021672
Enthalpy at 298.15 K (Hartree): -475.020728
Free energy at 298.15 K (Hartree): -475.065329
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1579.7746152971
Atomization energy at 298.15 K (kcal/mol): -1588.2026886761
Atomization enthalpy at 298.15 K (kcal/mol): -1597.0926086791
Atomization free energy at 298.15 K (kcal/mol): -1471.3592578581