Molecule SMILES: OC1C2C=CC(C#N)C12
Rotational constants A, B, C (GHz): 2.71029, 1.5995, 1.31795
Dipole moment mu (Debye): 4.9622
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 987.3554
Zero-point vibrational energy (Hartree): 0.12529
Internal energy at 0 K (Hartree): -400.746877
Internal energy at 298.15 K (Hartree): -400.739251
Enthalpy at 298.15 K (Hartree): -400.738306
Free energy at 298.15 K (Hartree): -400.77897
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1674.8980770981
Atomization energy at 298.15 K (kcal/mol): -1684.3339299311
Atomization enthalpy at 298.15 K (kcal/mol): -1693.223222425
Atomization free energy at 298.15 K (kcal/mol): -1565.530160997