Molecule SMILES: CC1C=CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.19618, 1.75484, 1.41925
Dipole moment mu (Debye): 4.1403
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1012.9036
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -364.828166
Internal energy at 298.15 K (Hartree): -364.820274
Enthalpy at 298.15 K (Hartree): -364.81933
Free energy at 298.15 K (Hartree): -364.860379
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1862.2408890481
Atomization energy at 298.15 K (kcal/mol): -1873.2875574841
Atomization enthalpy at 298.15 K (kcal/mol): -1883.363469497
Atomization free energy at 298.15 K (kcal/mol): -1739.8333359271