Molecule SMILES: CC(O)CC1=COC=N1
Rotational constants A, B, C (GHz): 4.45776, 0.91971, 0.78898
Dipole moment mu (Debye): 1.2781
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1424.7648
Zero-point vibrational energy (Hartree): 0.147725
Internal energy at 0 K (Hartree): -439.119093
Internal energy at 298.15 K (Hartree): -439.110402
Enthalpy at 298.15 K (Hartree): -439.109457
Free energy at 298.15 K (Hartree): -439.153131
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1771.4484943651
Atomization energy at 298.15 K (kcal/mol): -1781.9925280921
Atomization enthalpy at 298.15 K (kcal/mol): -1792.067812596
Atomization free energy at 298.15 K (kcal/mol): -1649.674097825