Molecule SMILES: C1CCC(=CC1)C#N
Rotational constants A, B, C (GHz): 4.56602, 1.41997, 1.13233
Dipole moment mu (Debye): 4.718
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1036.1453
Zero-point vibrational energy (Hartree): 0.144807
Internal energy at 0 K (Hartree): -326.772492
Internal energy at 298.15 K (Hartree): -326.765268
Enthalpy at 298.15 K (Hartree): -326.764324
Free energy at 298.15 K (Hartree): -326.80398
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1731.15300393
Atomization energy at 298.15 K (kcal/mol): -1741.729668125
Atomization enthalpy at 298.15 K (kcal/mol): -1751.213211642
Atomization free energy at 298.15 K (kcal/mol): -1617.417625189