Molecule SMILES: C1CC=CC(=CC1)C#N
Rotational constants A, B, C (GHz): 3.31091, 1.16058, 0.89356
Dipole moment mu (Debye): 5.2259
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1280.8915
Zero-point vibrational energy (Hartree): 0.149952
Internal energy at 0 K (Hartree): -364.849569
Internal energy at 298.15 K (Hartree): -364.841473
Enthalpy at 298.15 K (Hartree): -364.840529
Free energy at 298.15 K (Hartree): -364.882891
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1875.671464175
Atomization energy at 298.15 K (kcal/mol): -1886.5901207751
Atomization enthalpy at 298.15 K (kcal/mol): -1896.666032788
Atomization free energy at 298.15 K (kcal/mol): -1753.959818535