Molecule SMILES: CC1CC(=CC1C)C#N
Rotational constants A, B, C (GHz): 3.24789, 1.04866, 0.86772
Dipole moment mu (Debye): 4.6918
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1369.082
Zero-point vibrational energy (Hartree): 0.171524
Internal energy at 0 K (Hartree): -366.056279
Internal energy at 298.15 K (Hartree): -366.047234
Enthalpy at 298.15 K (Hartree): -366.046289
Free energy at 298.15 K (Hartree): -366.089927
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -2005.0412296511
Atomization energy at 298.15 K (kcal/mol): -2017.1414856981
Atomization enthalpy at 298.15 K (kcal/mol): -2028.402762212
Atomization free energy at 298.15 K (kcal/mol): -1870.1631901731