Molecule SMILES: OC1C(=O)C=CC11CN1
Rotational constants A, B, C (GHz): 2.92735, 1.56599, 1.12851
Dipole moment mu (Debye): 1.5447
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1043.6022
Zero-point vibrational energy (Hartree): 0.124894
Internal energy at 0 K (Hartree): -437.884241
Internal energy at 298.15 K (Hartree): -437.876538
Enthalpy at 298.15 K (Hartree): -437.875593
Free energy at 298.15 K (Hartree): -437.91647
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1624.419370611
Atomization energy at 298.15 K (kcal/mol): -1633.806277742
Atomization enthalpy at 298.15 K (kcal/mol): -1642.695570236
Atomization free energy at 298.15 K (kcal/mol): -1514.880772062