Molecule SMILES: OC1C=CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.22183, 1.8681, 1.48887
Dipole moment mu (Debye): 4.1675
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 943.3601
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -400.753036
Internal energy at 298.15 K (Hartree): -400.745558
Enthalpy at 298.15 K (Hartree): -400.744614
Free energy at 298.15 K (Hartree): -400.784869
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1678.7629050291
Atomization energy at 298.15 K (kcal/mol): -1688.2916291941
Atomization enthalpy at 298.15 K (kcal/mol): -1697.181549197
Atomization free energy at 298.15 K (kcal/mol): -1569.231836588