Molecule SMILES: CCC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.28478, 0.92108, 0.7498
Dipole moment mu (Debye): 4.7022
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1527.5409
Zero-point vibrational energy (Hartree): 0.171893
Internal energy at 0 K (Hartree): -366.056516
Internal energy at 298.15 K (Hartree): -366.047447
Enthalpy at 298.15 K (Hartree): -366.046502
Free energy at 298.15 K (Hartree): -366.090788
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -2005.189949284
Atomization energy at 298.15 K (kcal/mol): -2017.2751451151
Atomization enthalpy at 298.15 K (kcal/mol): -2028.536421629
Atomization free energy at 298.15 K (kcal/mol): -1870.703475422