Molecule SMILES: OCC1=CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.03884, 1.36295, 1.01251
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1140.1569
Zero-point vibrational energy (Hartree): 0.124599
Internal energy at 0 K (Hartree): -437.887135
Internal energy at 298.15 K (Hartree): -437.879161
Enthalpy at 298.15 K (Hartree): -437.878217
Free energy at 298.15 K (Hartree): -437.920027
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1626.2353816571
Atomization energy at 298.15 K (kcal/mol): -1635.4522338491
Atomization enthalpy at 298.15 K (kcal/mol): -1644.342153852
Atomization free energy at 298.15 K (kcal/mol): -1517.1128215751