Molecule SMILES: CC1C=CC(C#N)C1C
Rotational constants A, B, C (GHz): 2.09638, 1.55839, 1.27558
Dipole moment mu (Debye): 3.9897
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1119.4002
Zero-point vibrational energy (Hartree): 0.1716
Internal energy at 0 K (Hartree): -366.047045
Internal energy at 298.15 K (Hartree): -366.038117
Enthalpy at 298.15 K (Hartree): -366.037173
Free energy at 298.15 K (Hartree): -366.080456
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1999.2468115451
Atomization energy at 298.15 K (kcal/mol): -2011.4204861451
Atomization enthalpy at 298.15 K (kcal/mol): -2022.682390168
Atomization free energy at 298.15 K (kcal/mol): -1864.2200524341