Molecule SMILES: CC(O)C1=NON=C1
Rotational constants A, B, C (GHz): 4.63883, 1.50306, 1.25304
Dipole moment mu (Debye): 2.8836
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 937.4509
Zero-point vibrational energy (Hartree): 0.106514
Internal energy at 0 K (Hartree): -415.816014
Internal energy at 298.15 K (Hartree): -415.808534
Enthalpy at 298.15 K (Hartree): -415.807589
Free energy at 298.15 K (Hartree): -415.848464
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1336.850193672
Atomization energy at 298.15 K (kcal/mol): -1344.598674804
Atomization enthalpy at 298.15 K (kcal/mol): -1352.302602797
Atomization free energy at 298.15 K (kcal/mol): -1242.954766984