Molecule SMILES: CC1CCCC(=C1)C#N
Rotational constants A, B, C (GHz): 2.73888, 1.16312, 0.85935
Dipole moment mu (Debye): 4.7423
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1359.391
Zero-point vibrational energy (Hartree): 0.172736
Internal energy at 0 K (Hartree): -366.062452
Internal energy at 298.15 K (Hartree): -366.0538
Enthalpy at 298.15 K (Hartree): -366.052856
Free energy at 298.15 K (Hartree): -366.095752
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -2008.9148427081
Atomization energy at 298.15 K (kcal/mol): -2021.2617097921
Atomization enthalpy at 298.15 K (kcal/mol): -2032.523613815
Atomization free energy at 298.15 K (kcal/mol): -1873.8184300981