Molecule SMILES: CC(O)C1=NC(C)=CN1
Rotational constants A, B, C (GHz): 3.51221, 1.08068, 0.87953
Dipole moment mu (Debye): 3.9302
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1353.554
Zero-point vibrational energy (Hartree): 0.159324
Internal energy at 0 K (Hartree): -419.260044
Internal energy at 298.15 K (Hartree): -419.250691
Enthalpy at 298.15 K (Hartree): -419.249747
Free energy at 298.15 K (Hartree): -419.294738
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1847.625576929
Atomization energy at 298.15 K (kcal/mol): -1858.6427524421
Atomization enthalpy at 298.15 K (kcal/mol): -1869.31166046
Atomization free energy at 298.15 K (kcal/mol): -1719.52526216