Molecule SMILES: OC1C2CC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.93355, 1.13392, 1.0506
Dipole moment mu (Debye): 5.1022
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1141.9161
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -400.731444
Internal energy at 298.15 K (Hartree): -400.724056
Enthalpy at 298.15 K (Hartree): -400.723112
Free energy at 298.15 K (Hartree): -400.763243
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1665.2137307011
Atomization energy at 298.15 K (kcal/mol): -1674.7989306761
Atomization enthalpy at 298.15 K (kcal/mol): -1683.688850679
Atomization free energy at 298.15 K (kcal/mol): -1555.6613269541