Molecule SMILES: OC1C=CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.275, 1.91405, 1.17581
Dipole moment mu (Debye): 3.6116
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1018.5372
Zero-point vibrational energy (Hartree): 0.125088
Internal energy at 0 K (Hartree): -437.87999
Internal energy at 298.15 K (Hartree): -437.872215
Enthalpy at 298.15 K (Hartree): -437.871271
Free energy at 298.15 K (Hartree): -437.912393
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1621.7518298521
Atomization energy at 298.15 K (kcal/mol): -1631.093556335
Atomization enthalpy at 298.15 K (kcal/mol): -1639.983476338
Atomization free energy at 298.15 K (kcal/mol): -1512.322417869