Molecule SMILES: CC1=C(COC1=O)C#N
Rotational constants A, B, C (GHz): 3.1443, 1.31155, 0.93627
Dipole moment mu (Debye): 0.4872
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1153.9355
Zero-point vibrational energy (Hartree): 0.100933
Internal energy at 0 K (Hartree): -436.758196
Internal energy at 298.15 K (Hartree): -436.750052
Enthalpy at 298.15 K (Hartree): -436.749108
Free energy at 298.15 K (Hartree): -436.791373
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1545.6676186201
Atomization energy at 298.15 K (kcal/mol): -1553.000688794
Atomization enthalpy at 298.15 K (kcal/mol): -1560.704616787
Atomization free energy at 298.15 K (kcal/mol): -1450.094860375