Molecule SMILES: CC1=CC2C(C1)C2C#N
Rotational constants A, B, C (GHz): 2.44571, 1.55338, 1.25006
Dipole moment mu (Debye): 3.9881
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1078.479
Zero-point vibrational energy (Hartree): 0.1486
Internal energy at 0 K (Hartree): -364.837277
Internal energy at 298.15 K (Hartree): -364.829201
Enthalpy at 298.15 K (Hartree): -364.828257
Free energy at 298.15 K (Hartree): -364.869898
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1867.958123547
Atomization energy at 298.15 K (kcal/mol): -1878.8893303271
Atomization enthalpy at 298.15 K (kcal/mol): -1888.96524234
Atomization free energy at 298.15 K (kcal/mol): -1745.8065940981